N-[(2S)-5-amino-2-methylpentyl]-6-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;N-[[(2S,4S)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-6-(2-cyclopropylethyl)-1H-indole-2-carboxamide;N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3-methyl-6-(4-methylphenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-fluoro-6-(4-methylphenyl)-1H-indole-2-carboxamide;bis(N-[(2S)-2,5-diaminopentyl]-3-methyl-5-(4-methylphenyl)-1H-indole-2-carboxamide)

C130H163F2N23O6 — CID 158755718

IUPACN-[(2S)-5-amino-2-methylpentyl]-6-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;N-[[(2S,4S)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-6-(2-cyclopropylethyl)-1H-indole-2-carboxamide;N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3-methyl-6-(4-methylphenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-fluoro-6-(4-methylphenyl)-1H-indole-2-carboxamide;bis(N-[(2S)-2,5-diaminopentyl]-3-methyl-5-(4-methylphenyl)-1H-indole-2-carboxamide)
SMILESCc1c(C(=O)NC[C@@H](C)CCCN)[nH]c2cc(-c3ccc(F)cc3)ccc12.Cc1ccc(-c2ccc3[nH]c(C(=O)NC[C@@H](N)CCCN)c(C)c3c2)cc1.Cc1ccc(-c2ccc3[nH]c(C(=O)NC[C@@H](N)CCCN)c(C)c3c2)cc1.Cc1ccc(-c2ccc3c(C)c(C(=O)NC[C@@H]4C[C@H](CN)CN4)[nH]c3c2)cc1.Cc1ccc(-c2ccc3c(F)c(C(=O)NC[C@@H](N)CCCN)[nH]c3c2)cc1.NC[C@H]1CN[C@H](CNC(=O)c2cc3ccc(CCC4CC4)cc3[nH]2)C1
InChIInChI=1S/C23H28N4O.C22H26FN3O.2C22H28N4O.C21H25FN4O.C20H28N4O/c1-14-3-5-17(6-4-14)18-7-8-20-15(2)22(27-21(20)10-18)23(28)26-13-19-9-16(11-24)12-25-19;1-14(4-3-11-24)13-25-22(27)21-15(2)19-10-7-17(12-20(19)26-21)16-5-8-18(23)9-6-16;2*1-14-5-7-16(8-6-14)17-9-10-20-19(12-17)15(2)21(26-20)22(27)25-13-18(24)4-3-11-23;1-13-4-6-14(7-5-13)15-8-9-17-18(11-15)26-20(19(17)22)21(27)25-12-16(24)3-2-10-23;21-10-15-7-17(22-11-15)12-23-20(25)19-9-16-6-5-14(8-18(16)24-19)4-3-13-1-2-13/h3-8,10,16,19,25,27H,9,11-13,24H2,1-2H3,(H,26,28);5-10,12,14,26H,3-4,11,13,24H2,1-2H3,(H,25,27);2*5-10,12,18,26H,3-4,11,13,23-24H2,1-2H3,(H,25,27);4-9,11,16,26H,2-3,10,12,23-24H2,1H3,(H,25,27);5-6,8-9,13,15,17,22,24H,1-4,7,10-12,21H2,(H,23,25)/t16-,19+;14-;2*18-;16-;15-,17-/m100000/s1
InChIKeyIOAYSXIQUXETQI-RTIPEVQNSA-N
MW2181.88 g/mol
LogP19.26
Rot. Bonds40

About N-[(2S)-5-amino-2-methylpentyl]-6-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;N-[[(2S,4S)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-6-(2-cyclopropylethyl)-1H-indole-2-carboxamide;N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3-methyl-6-(4-methylphenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-fluoro-6-(4-methylphenyl)-1H-indole-2-carboxamide;bis(N-[(2S)-2,5-diaminopentyl]-3-methyl-5-(4-methylphenyl)-1H-indole-2-carboxamide)

N-[(2S)-5-amino-2-methylpentyl]-6-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;N-[[(2S,4S)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-6-(2-cyclopropylethyl)-1H-indole-2-carboxamide;N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3-methyl-6-(4-methylphenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-fluoro-6-(4-methylphenyl)-1H-indole-2-carboxamide;bis(N-[(2S)-2,5-diaminopentyl]-3-methyl-5-(4-methylphenyl)-1H-indole-2-carboxamide) (PubChem CID 158755718) has the molecular formula C130H163F2N23O6 and a molecular weight of 2181.88 g/mol. Its IUPAC name is N-[(2S)-5-amino-2-methylpentyl]-6-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;N-[[(2S,4S)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-6-(2-cyclopropylethyl)-1H-indole-2-carboxamide;N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3-methyl-6-(4-methylphenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-fluoro-6-(4-methylphenyl)-1H-indole-2-carboxamide;bis(N-[(2S)-2,5-diaminopentyl]-3-methyl-5-(4-methylphenyl)-1H-indole-2-carboxamide).

Molecular Properties

Compound NameN-[(2S)-5-amino-2-methylpentyl]-6-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;N-[[(2S,4S)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-6-(2-cyclopropylethyl)-1H-indole-2-carboxamide;N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3-methyl-6-(4-methylphenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-fluoro-6-(4-methylphenyl)-1H-indole-2-carboxamide;bis(N-[(2S)-2,5-diaminopentyl]-3-methyl-5-(4-methylphenyl)-1H-indole-2-carboxamide)
PubChem CID158755718
Molecular FormulaC130H163F2N23O6
Molecular Weight2181.88 g/mol
Exact Mass2180.31
IUPAC NameN-[(2S)-5-amino-2-methylpentyl]-6-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;N-[[(2S,4S)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-6-(2-cyclopropylethyl)-1H-indole-2-carboxamide;N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3-methyl-6-(4-methylphenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-fluoro-6-(4-methylphenyl)-1H-indole-2-carboxamide;bis(N-[(2S)-2,5-diaminopentyl]-3-methyl-5-(4-methylphenyl)-1H-indole-2-carboxamide)
SMILESCc1c(C(=O)NC[C@@H](C)CCCN)[nH]c2cc(-c3ccc(F)cc3)ccc12.Cc1ccc(-c2ccc3[nH]c(C(=O)NC[C@@H](N)CCCN)c(C)c3c2)cc1.Cc1ccc(-c2ccc3[nH]c(C(=O)NC[C@@H](N)CCCN)c(C)c3c2)cc1.Cc1ccc(-c2ccc3c(C)c(C(=O)NC[C@@H]4C[C@H](CN)CN4)[nH]c3c2)cc1.Cc1ccc(-c2ccc3c(F)c(C(=O)NC[C@@H](N)CCCN)[nH]c3c2)cc1.NC[C@H]1CN[C@H](CNC(=O)c2cc3ccc(CCC4CC4)cc3[nH]2)C1
InChIInChI=1S/C23H28N4O.C22H26FN3O.2C22H28N4O.C21H25FN4O.C20H28N4O/c1-14-3-5-17(6-4-14)18-7-8-20-15(2)22(27-21(20)10-18)23(28)26-13-19-9-16(11-24)12-25-19;1-14(4-3-11-24)13-25-22(27)21-15(2)19-10-7-17(12-20(19)26-21)16-5-8-18(23)9-6-16;2*1-14-5-7-16(8-6-14)17-9-10-20-19(12-17)15(2)21(26-20)22(27)25-13-18(24)4-3-11-23;1-13-4-6-14(7-5-13)15-8-9-17-18(11-15)26-20(19(17)22)21(27)25-12-16(24)3-2-10-23;21-10-15-7-17(22-11-15)12-23-20(25)19-9-16-6-5-14(8-18(16)24-19)4-3-13-1-2-13/h3-8,10,16,19,25,27H,9,11-13,24H2,1-2H3,(H,26,28);5-10,12,14,26H,3-4,11,13,24H2,1-2H3,(H,25,27);2*5-10,12,18,26H,3-4,11,13,23-24H2,1-2H3,(H,25,27);4-9,11,16,26H,2-3,10,12,23-24H2,1H3,(H,25,27);5-6,8-9,13,15,17,22,24H,1-4,7,10-12,21H2,(H,23,25)/t16-,19+;14-;2*18-;16-;15-,17-/m100000/s1
InChIKeyIOAYSXIQUXETQI-RTIPEVQNSA-N
XLogP19.26
TPSA527.58 Ų
H-Bond Donors23
H-Bond Acceptors17
Rotatable Bonds40
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002181.88
LogP ≤ 519.26
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze N-[(2S)-5-amino-2-methylpentyl]-6-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;N-[[(2S,4S)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-6-(2-cyclopropylethyl)-1H-indole-2-carboxamide;N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3-methyl-6-(4-methylphenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-fluoro-6-(4-methylphenyl)-1H-indole-2-carboxamide;bis(N-[(2S)-2,5-diaminopentyl]-3-methyl-5-(4-methylphenyl)-1H-indole-2-carboxamide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-amino-2-methylpentyl]-6-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;N-[[(2S,4S)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-6-(2-cyclopropylethyl)-1H-indole-2-carboxamide;N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3-methyl-6-(4-methylphenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-fluoro-6-(4-methylphenyl)-1H-indole-2-carboxamide;bis(N-[(2S)-2,5-diaminopentyl]-3-methyl-5-(4-methylphenyl)-1H-indole-2-carboxamide)?
The IUPAC name of N-[(2S)-5-amino-2-methylpentyl]-6-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;N-[[(2S,4S)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-6-(2-cyclopropylethyl)-1H-indole-2-carboxamide;N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3-methyl-6-(4-methylphenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-fluoro-6-(4-methylphenyl)-1H-indole-2-carboxamide;bis(N-[(2S)-2,5-diaminopentyl]-3-methyl-5-(4-methylphenyl)-1H-indole-2-carboxamide) (CID 158755718) is N-[(2S)-5-amino-2-methylpentyl]-6-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;N-[[(2S,4S)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-6-(2-cyclopropylethyl)-1H-indole-2-carboxamide;N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3-methyl-6-(4-methylphenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-fluoro-6-(4-methylphenyl)-1H-indole-2-carboxamide;bis(N-[(2S)-2,5-diaminopentyl]-3-methyl-5-(4-methylphenyl)-1H-indole-2-carboxamide).
What is the SMILES notation for N-[(2S)-5-amino-2-methylpentyl]-6-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;N-[[(2S,4S)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-6-(2-cyclopropylethyl)-1H-indole-2-carboxamide;N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3-methyl-6-(4-methylphenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-fluoro-6-(4-methylphenyl)-1H-indole-2-carboxamide;bis(N-[(2S)-2,5-diaminopentyl]-3-methyl-5-(4-methylphenyl)-1H-indole-2-carboxamide)?
The canonical SMILES for N-[(2S)-5-amino-2-methylpentyl]-6-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;N-[[(2S,4S)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-6-(2-cyclopropylethyl)-1H-indole-2-carboxamide;N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3-methyl-6-(4-methylphenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-fluoro-6-(4-methylphenyl)-1H-indole-2-carboxamide;bis(N-[(2S)-2,5-diaminopentyl]-3-methyl-5-(4-methylphenyl)-1H-indole-2-carboxamide) is Cc1c(C(=O)NC[C@@H](C)CCCN)[nH]c2cc(-c3ccc(F)cc3)ccc12.Cc1ccc(-c2ccc3[nH]c(C(=O)NC[C@@H](N)CCCN)c(C)c3c2)cc1.Cc1ccc(-c2ccc3[nH]c(C(=O)NC[C@@H](N)CCCN)c(C)c3c2)cc1.Cc1ccc(-c2ccc3c(C)c(C(=O)NC[C@@H]4C[C@H](CN)CN4)[nH]c3c2)cc1.Cc1ccc(-c2ccc3c(F)c(C(=O)NC[C@@H](N)CCCN)[nH]c3c2)cc1.NC[C@H]1CN[C@H](CNC(=O)c2cc3ccc(CCC4CC4)cc3[nH]2)C1.
What is the InChIKey of N-[(2S)-5-amino-2-methylpentyl]-6-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;N-[[(2S,4S)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-6-(2-cyclopropylethyl)-1H-indole-2-carboxamide;N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3-methyl-6-(4-methylphenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-fluoro-6-(4-methylphenyl)-1H-indole-2-carboxamide;bis(N-[(2S)-2,5-diaminopentyl]-3-methyl-5-(4-methylphenyl)-1H-indole-2-carboxamide)?
The InChIKey is IOAYSXIQUXETQI-RTIPEVQNSA-N. The full InChI is InChI=1S/C23H28N4O.C22H26FN3O.2C22H28N4O.C21H25FN4O.C20H28N4O/c1-14-3-5-17(6-4-14)18-7-8-20-15(2)22(27-21(20)10-18)23(28)26-13-19-9-16(11-24)12-25-19;1-14(4-3-11-24)13-25-22(27)21-15(2)19-10-7-17(12-20(19)26-21)16-5-8-18(23)9-6-16;2*1-14-5-7-16(8-6-14)17-9-10-20-19(12-17)15(2)21(26-20)22(27)25-13-18(24)4-3-11-23;1-13-4-6-14(7-5-13)15-8-9-17-18(11-15)26-20(19(17)22)21(27)25-12-16(24)3-2-10-23;21-10-15-7-17(22-11-15)12-23-20(25)19-9-16-6-5-14(8-18(16)24-19)4-3-13-1-2-13/h3-8,10,16,19,25,27H,9,11-13,24H2,1-2H3,(H,26,28);5-10,12,14,26H,3-4,11,13,24H2,1-2H3,(H,25,27);2*5-10,12,18,26H,3-4,11,13,23-24H2,1-2H3,(H,25,27);4-9,11,16,26H,2-3,10,12,23-24H2,1H3,(H,25,27);5-6,8-9,13,15,17,22,24H,1-4,7,10-12,21H2,(H,23,25)/t16-,19+;14-;2*18-;16-;15-,17-/m100000/s1.
What are the key properties of N-[(2S)-5-amino-2-methylpentyl]-6-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;N-[[(2S,4S)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-6-(2-cyclopropylethyl)-1H-indole-2-carboxamide;N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3-methyl-6-(4-methylphenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-fluoro-6-(4-methylphenyl)-1H-indole-2-carboxamide;bis(N-[(2S)-2,5-diaminopentyl]-3-methyl-5-(4-methylphenyl)-1H-indole-2-carboxamide)?
N-[(2S)-5-amino-2-methylpentyl]-6-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;N-[[(2S,4S)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-6-(2-cyclopropylethyl)-1H-indole-2-carboxamide;N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3-methyl-6-(4-methylphenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-fluoro-6-(4-methylphenyl)-1H-indole-2-carboxamide;bis(N-[(2S)-2,5-diaminopentyl]-3-methyl-5-(4-methylphenyl)-1H-indole-2-carboxamide) has a molecular weight of 2181.88 g/mol, XLogP of 19.26, 40 rotatable bonds, 23 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-amino-2-methylpentyl]-6-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;N-[[(2S,4S)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-6-(2-cyclopropylethyl)-1H-indole-2-carboxamide;N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3-methyl-6-(4-methylphenyl)-1H-indole-2-carboxamide;N-[(2S)-2,5-diaminopentyl]-3-fluoro-6-(4-methylphenyl)-1H-indole-2-carboxamide;bis(N-[(2S)-2,5-diaminopentyl]-3-methyl-5-(4-methylphenyl)-1H-indole-2-carboxamide) is sourced from PubChem (CID 158755718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).