N-[(2S)-2,5-diaminopentyl]-3,5-bis(4-fluorophenyl)-1H-indole-2-carboxamide

C26H26F2N4O — CID 137385157

IUPACN-[(2S)-2,5-diaminopentyl]-3,5-bis(4-fluorophenyl)-1H-indole-2-carboxamide
SMILESNCCC[C@H](N)CNC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1-c1ccc(F)cc1
InChIInChI=1S/C26H26F2N4O/c27-19-8-3-16(4-9-19)18-7-12-23-22(14-18)24(17-5-10-20(28)11-6-17)25(32-23)26(33)31-15-21(30)2-1-13-29/h3-12,14,21,32H,1-2,13,15,29-30H2,(H,31,33)/t21-/m0/s1
InChIKeyYSSXAVQHLGBOPU-NRFANRHFSA-N
MW448.52 g/mol
LogP4.58
Rot. Bonds8

About N-[(2S)-2,5-diaminopentyl]-3,5-bis(4-fluorophenyl)-1H-indole-2-carboxamide

N-[(2S)-2,5-diaminopentyl]-3,5-bis(4-fluorophenyl)-1H-indole-2-carboxamide (PubChem CID 137385157) has the molecular formula C26H26F2N4O and a molecular weight of 448.52 g/mol. Its IUPAC name is N-[(2S)-2,5-diaminopentyl]-3,5-bis(4-fluorophenyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2,5-diaminopentyl]-3,5-bis(4-fluorophenyl)-1H-indole-2-carboxamide
PubChem CID137385157
Molecular FormulaC26H26F2N4O
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC NameN-[(2S)-2,5-diaminopentyl]-3,5-bis(4-fluorophenyl)-1H-indole-2-carboxamide
SMILESNCCC[C@H](N)CNC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1-c1ccc(F)cc1
InChIInChI=1S/C26H26F2N4O/c27-19-8-3-16(4-9-19)18-7-12-23-22(14-18)24(17-5-10-20(28)11-6-17)25(32-23)26(33)31-15-21(30)2-1-13-29/h3-12,14,21,32H,1-2,13,15,29-30H2,(H,31,33)/t21-/m0/s1
InChIKeyYSSXAVQHLGBOPU-NRFANRHFSA-N
XLogP4.58
TPSA96.93 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[[(2R)-2,5-diaminopentyl]carbamoyl]-6-(4-fluorophenyl)-1H-indol-3-yl]benzoic acid
CID 137385206
N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxamide
CID 137385816
N-(2,5-diaminohexyl)-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide
CID 154944429
3-(2-cyclopropylethynyl)-N-(2,5-diaminopentyl)-6-(4-fluorophenyl)-1H-indole-2-carboxamide;dihydrochloride
CID 154944440
N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;dihydrochloride
CID 135324109
N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-carboxamide
CID 153489434
N-[(2S)-2,5-diaminopentyl]-2-[6-(4-fluorophenyl)-1H-benzimidazol-2-yl]acetamide
CID 135324583
N-(2,5-diaminopentyl)-5-(4-fluorophenyl)-1-methylbenzimidazole-2-carboxamide
CID 135324548
N-(2,5-diaminopentyl)-5,6-bis(4-fluorophenyl)-1H-benzimidazole-2-carboxamide;dihydrochloride
CID 135324525
N-(2,5-diaminopentyl)-5-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]benzimidazole-2-carboxamide
CID 135324542
6-(4-chlorophenyl)-N-(2,5-diaminopentyl)-1H-indole-2-carboxamide
CID 135324569
[(2S)-1-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid
CID 154944458

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2,5-diaminopentyl]-3,5-bis(4-fluorophenyl)-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-2,5-diaminopentyl]-3,5-bis(4-fluorophenyl)-1H-indole-2-carboxamide (CID 137385157) is N-[(2S)-2,5-diaminopentyl]-3,5-bis(4-fluorophenyl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-2,5-diaminopentyl]-3,5-bis(4-fluorophenyl)-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-2,5-diaminopentyl]-3,5-bis(4-fluorophenyl)-1H-indole-2-carboxamide is NCCC[C@H](N)CNC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1-c1ccc(F)cc1.
What is the InChIKey of N-[(2S)-2,5-diaminopentyl]-3,5-bis(4-fluorophenyl)-1H-indole-2-carboxamide?
The InChIKey is YSSXAVQHLGBOPU-NRFANRHFSA-N. The full InChI is InChI=1S/C26H26F2N4O/c27-19-8-3-16(4-9-19)18-7-12-23-22(14-18)24(17-5-10-20(28)11-6-17)25(32-23)26(33)31-15-21(30)2-1-13-29/h3-12,14,21,32H,1-2,13,15,29-30H2,(H,31,33)/t21-/m0/s1.
What are the key properties of N-[(2S)-2,5-diaminopentyl]-3,5-bis(4-fluorophenyl)-1H-indole-2-carboxamide?
N-[(2S)-2,5-diaminopentyl]-3,5-bis(4-fluorophenyl)-1H-indole-2-carboxamide has a molecular weight of 448.52 g/mol, XLogP of 4.58, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2,5-diaminopentyl]-3,5-bis(4-fluorophenyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 137385157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).