N-[(2S)-2,5-diaminopentyl]-6-(4-fluoro-3-methoxyphenyl)-1H-indole-2-carboxamide

C21H25FN4O2 — CID 135324188

IUPACN-[(2S)-2,5-diaminopentyl]-6-(4-fluoro-3-methoxyphenyl)-1H-indole-2-carboxamide
SMILESCOc1cc(-c2ccc3cc(C(=O)NC[C@@H](N)CCCN)[nH]c3c2)ccc1F
InChIInChI=1S/C21H25FN4O2/c1-28-20-11-14(6-7-17(20)22)13-4-5-15-10-19(26-18(15)9-13)21(27)25-12-16(24)3-2-8-23/h4-7,9-11,16,26H,2-3,8,12,23-24H2,1H3,(H,25,27)/t16-/m0/s1
InChIKeySZMGLIDITXXCEJ-INIZCTEOSA-N
MW384.46 g/mol
LogP2.78
Rot. Bonds8

About N-[(2S)-2,5-diaminopentyl]-6-(4-fluoro-3-methoxyphenyl)-1H-indole-2-carboxamide

N-[(2S)-2,5-diaminopentyl]-6-(4-fluoro-3-methoxyphenyl)-1H-indole-2-carboxamide (PubChem CID 135324188) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[(2S)-2,5-diaminopentyl]-6-(4-fluoro-3-methoxyphenyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2,5-diaminopentyl]-6-(4-fluoro-3-methoxyphenyl)-1H-indole-2-carboxamide
PubChem CID135324188
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC NameN-[(2S)-2,5-diaminopentyl]-6-(4-fluoro-3-methoxyphenyl)-1H-indole-2-carboxamide
SMILESCOc1cc(-c2ccc3cc(C(=O)NC[C@@H](N)CCCN)[nH]c3c2)ccc1F
InChIInChI=1S/C21H25FN4O2/c1-28-20-11-14(6-7-17(20)22)13-4-5-15-10-19(26-18(15)9-13)21(27)25-12-16(24)3-2-8-23/h4-7,9-11,16,26H,2-3,8,12,23-24H2,1H3,(H,25,27)/t16-/m0/s1
InChIKeySZMGLIDITXXCEJ-INIZCTEOSA-N
XLogP2.78
TPSA106.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;dihydrochloride
CID 135324109
6-(3-chloro-4-fluorophenyl)-N-[(2S)-2,5-diaminopentyl]-1H-indole-2-carboxamide
CID 135324438
6-(4-chlorophenyl)-N-(2,5-diaminopentyl)-1H-indole-2-carboxamide
CID 135324569
6-bromo-N-[(2S)-2,5-diaminopentyl]-1H-indole-2-carboxamide
CID 135324687
N-(2,5-diaminohexyl)-6-(4-fluorophenyl)-1H-indole-2-carboxamide
CID 135324352
6-cyclopropyl-N-(2,5-diaminopentyl)-1H-indole-2-carboxamide;hydrochloride
CID 135324678
6-(2-cyclopropylethynyl)-N-(2,5-diaminopentyl)-1H-indole-2-carboxamide;hydrochloride
CID 135323889
N-[(2S)-2,5-diaminopentyl]-6-(4-methylphenyl)-1H-benzimidazole-2-carboxamide
CID 157297296
N-(5-amino-2-iminopentyl)-6-(3,4-difluorophenyl)-1H-indole-2-carboxamide
CID 163740864
[(3S)-3-chloro-4-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]butyl]azanium
CID 156664162
N-(2,5-diaminopentyl)-5-(4-fluorophenyl)-1-methylbenzimidazole-2-carboxamide
CID 135324548
N-[(2S)-2,5-diaminopentyl]-2-[6-(4-fluorophenyl)-1H-benzimidazol-2-yl]acetamide
CID 135324583

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2,5-diaminopentyl]-6-(4-fluoro-3-methoxyphenyl)-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-2,5-diaminopentyl]-6-(4-fluoro-3-methoxyphenyl)-1H-indole-2-carboxamide (CID 135324188) is N-[(2S)-2,5-diaminopentyl]-6-(4-fluoro-3-methoxyphenyl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-2,5-diaminopentyl]-6-(4-fluoro-3-methoxyphenyl)-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-2,5-diaminopentyl]-6-(4-fluoro-3-methoxyphenyl)-1H-indole-2-carboxamide is COc1cc(-c2ccc3cc(C(=O)NC[C@@H](N)CCCN)[nH]c3c2)ccc1F.
What is the InChIKey of N-[(2S)-2,5-diaminopentyl]-6-(4-fluoro-3-methoxyphenyl)-1H-indole-2-carboxamide?
The InChIKey is SZMGLIDITXXCEJ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-28-20-11-14(6-7-17(20)22)13-4-5-15-10-19(26-18(15)9-13)21(27)25-12-16(24)3-2-8-23/h4-7,9-11,16,26H,2-3,8,12,23-24H2,1H3,(H,25,27)/t16-/m0/s1.
What are the key properties of N-[(2S)-2,5-diaminopentyl]-6-(4-fluoro-3-methoxyphenyl)-1H-indole-2-carboxamide?
N-[(2S)-2,5-diaminopentyl]-6-(4-fluoro-3-methoxyphenyl)-1H-indole-2-carboxamide has a molecular weight of 384.46 g/mol, XLogP of 2.78, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2,5-diaminopentyl]-6-(4-fluoro-3-methoxyphenyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 135324188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).