N-[[(2S,4S)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide

C27H26F2N4O — CID 137385355

IUPACN-[[(2S,4S)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide
SMILESNC[C@H]1CN[C@H](CNC(=O)c2[nH]c3cc(-c4ccc(F)cc4)ccc3c2-c2ccc(F)cc2)C1
InChIInChI=1S/C27H26F2N4O/c28-20-6-1-17(2-7-20)19-5-10-23-24(12-19)33-26(25(23)18-3-8-21(29)9-4-18)27(34)32-15-22-11-16(13-30)14-31-22/h1-10,12,16,22,31,33H,11,13-15,30H2,(H,32,34)/t16-,22-/m0/s1
InChIKeyQCOOEXQKDKMWCL-AOMKIAJQSA-N
MW460.53 g/mol
LogP4.45
Rot. Bonds6

About N-[[(2S,4S)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide

N-[[(2S,4S)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide (PubChem CID 137385355) has the molecular formula C27H26F2N4O and a molecular weight of 460.53 g/mol. Its IUPAC name is N-[[(2S,4S)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide
PubChem CID137385355
Molecular FormulaC27H26F2N4O
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC NameN-[[(2S,4S)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide
SMILESNC[C@H]1CN[C@H](CNC(=O)c2[nH]c3cc(-c4ccc(F)cc4)ccc3c2-c2ccc(F)cc2)C1
InChIInChI=1S/C27H26F2N4O/c28-20-6-1-17(2-7-20)19-5-10-23-24(12-19)33-26(25(23)18-3-8-21(29)9-4-18)27(34)32-15-22-11-16(13-30)14-31-22/h1-10,12,16,22,31,33H,11,13-15,30H2,(H,32,34)/t16-,22-/m0/s1
InChIKeyQCOOEXQKDKMWCL-AOMKIAJQSA-N
XLogP4.45
TPSA82.94 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-6-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;hydron;chloride
CID 135324278
N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide
CID 158025790
N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-6-(4-fluorophenyl)-1H-indene-2-carboxamide
CID 161032653
N-(2,5-diaminohexyl)-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide
CID 154944429
4-[2-[[(2R)-2,5-diaminopentyl]carbamoyl]-6-(4-fluorophenyl)-1H-indol-3-yl]benzoic acid
CID 137385206
[(2S)-1-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid
CID 154944458
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
N-[(2S)-2,5-diaminopentyl]-3,5-bis(4-fluorophenyl)-1H-indole-2-carboxamide
CID 137385157
methyl 6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate
CID 135386772
N-[[(2S,4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-2-methylpropanamide
CID 137447253
3-(2-cyclopropylethynyl)-N-(2,5-diaminopentyl)-6-(4-fluorophenyl)-1H-indole-2-carboxamide;dihydrochloride
CID 154944440
6-chloro-3-(4-fluorophenyl)-1H-indole-2-carboxylic acid
CID 10469448

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide?
The IUPAC name of N-[[(2S,4S)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide (CID 137385355) is N-[[(2S,4S)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide?
The canonical SMILES for N-[[(2S,4S)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide is NC[C@H]1CN[C@H](CNC(=O)c2[nH]c3cc(-c4ccc(F)cc4)ccc3c2-c2ccc(F)cc2)C1.
What is the InChIKey of N-[[(2S,4S)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide?
The InChIKey is QCOOEXQKDKMWCL-AOMKIAJQSA-N. The full InChI is InChI=1S/C27H26F2N4O/c28-20-6-1-17(2-7-20)19-5-10-23-24(12-19)33-26(25(23)18-3-8-21(29)9-4-18)27(34)32-15-22-11-16(13-30)14-31-22/h1-10,12,16,22,31,33H,11,13-15,30H2,(H,32,34)/t16-,22-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide?
N-[[(2S,4S)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide has a molecular weight of 460.53 g/mol, XLogP of 4.45, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 137385355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).