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

C20H22ClFN4O — CID 135324438

IUPAC6-(3-chloro-4-fluorophenyl)-N-[(2S)-2,5-diaminopentyl]-1H-indole-2-carboxamide
SMILESNCCC[C@H](N)CNC(=O)c1cc2ccc(-c3ccc(F)c(Cl)c3)cc2[nH]1
InChIInChI=1S/C20H22ClFN4O/c21-16-8-12(5-6-17(16)22)13-3-4-14-10-19(26-18(14)9-13)20(27)25-11-15(24)2-1-7-23/h3-6,8-10,15,26H,1-2,7,11,23-24H2,(H,25,27)/t15-/m0/s1
InChIKeyMIRCBIBHDXGCGB-HNNXBMFYSA-N
MW388.87 g/mol
LogP3.42
Rot. Bonds7

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

6-(3-chloro-4-fluorophenyl)-N-[(2S)-2,5-diaminopentyl]-1H-indole-2-carboxamide (PubChem CID 135324438) has the molecular formula C20H22ClFN4O and a molecular weight of 388.87 g/mol. Its IUPAC name is 6-(3-chloro-4-fluorophenyl)-N-[(2S)-2,5-diaminopentyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-(3-chloro-4-fluorophenyl)-N-[(2S)-2,5-diaminopentyl]-1H-indole-2-carboxamide
PubChem CID135324438
Molecular FormulaC20H22ClFN4O
Molecular Weight388.87 g/mol
Exact Mass388.15
IUPAC Name6-(3-chloro-4-fluorophenyl)-N-[(2S)-2,5-diaminopentyl]-1H-indole-2-carboxamide
SMILESNCCC[C@H](N)CNC(=O)c1cc2ccc(-c3ccc(F)c(Cl)c3)cc2[nH]1
InChIInChI=1S/C20H22ClFN4O/c21-16-8-12(5-6-17(16)22)13-3-4-14-10-19(26-18(14)9-13)20(27)25-11-15(24)2-1-7-23/h3-6,8-10,15,26H,1-2,7,11,23-24H2,(H,25,27)/t15-/m0/s1
InChIKeyMIRCBIBHDXGCGB-HNNXBMFYSA-N
XLogP3.42
TPSA96.93 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-fluorophenyl)-N-[(2S)-2,5-diaminopentyl]-1H-indole-2-carboxamide?
The IUPAC name of 6-(3-chloro-4-fluorophenyl)-N-[(2S)-2,5-diaminopentyl]-1H-indole-2-carboxamide (CID 135324438) is 6-(3-chloro-4-fluorophenyl)-N-[(2S)-2,5-diaminopentyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 6-(3-chloro-4-fluorophenyl)-N-[(2S)-2,5-diaminopentyl]-1H-indole-2-carboxamide?
The canonical SMILES for 6-(3-chloro-4-fluorophenyl)-N-[(2S)-2,5-diaminopentyl]-1H-indole-2-carboxamide is NCCC[C@H](N)CNC(=O)c1cc2ccc(-c3ccc(F)c(Cl)c3)cc2[nH]1.
What is the InChIKey of 6-(3-chloro-4-fluorophenyl)-N-[(2S)-2,5-diaminopentyl]-1H-indole-2-carboxamide?
The InChIKey is MIRCBIBHDXGCGB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22ClFN4O/c21-16-8-12(5-6-17(16)22)13-3-4-14-10-19(26-18(14)9-13)20(27)25-11-15(24)2-1-7-23/h3-6,8-10,15,26H,1-2,7,11,23-24H2,(H,25,27)/t15-/m0/s1.
What are the key properties of 6-(3-chloro-4-fluorophenyl)-N-[(2S)-2,5-diaminopentyl]-1H-indole-2-carboxamide?
6-(3-chloro-4-fluorophenyl)-N-[(2S)-2,5-diaminopentyl]-1H-indole-2-carboxamide has a molecular weight of 388.87 g/mol, XLogP of 3.42, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-fluorophenyl)-N-[(2S)-2,5-diaminopentyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 135324438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).