3-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclopentyl]-1H-indole-6-carboxamide

C27H29ClN6O2 — CID 11168063

IUPAC3-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclopentyl]-1H-indole-6-carboxamide
SMILESCN(C)Cc1nccn1-c1ccc(C(=O)N[C@H]2CCC[C@H]2NC(=O)c2ccc3c(Cl)c[nH]c3c2)cc1
InChIInChI=1S/C27H29ClN6O2/c1-33(2)16-25-29-12-13-34(25)19-9-6-17(7-10-19)26(35)31-22-4-3-5-23(22)32-27(36)18-8-11-20-21(28)15-30-24(20)14-18/h6-15,22-23,30H,3-5,16H2,1-2H3,(H,31,35)(H,32,36)/t22-,23+/m0/s1
InChIKeyNRUWCJQSBJZAAA-XZOQPEGZSA-N
MW505.02 g/mol
LogP4.15
Rot. Bonds7

About 3-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclopentyl]-1H-indole-6-carboxamide

3-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclopentyl]-1H-indole-6-carboxamide (PubChem CID 11168063) has the molecular formula C27H29ClN6O2 and a molecular weight of 505.02 g/mol. Its IUPAC name is 3-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclopentyl]-1H-indole-6-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclopentyl]-1H-indole-6-carboxamide
PubChem CID11168063
Molecular FormulaC27H29ClN6O2
Molecular Weight505.02 g/mol
Exact Mass504.20
IUPAC Name3-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclopentyl]-1H-indole-6-carboxamide
SMILESCN(C)Cc1nccn1-c1ccc(C(=O)N[C@H]2CCC[C@H]2NC(=O)c2ccc3c(Cl)c[nH]c3c2)cc1
InChIInChI=1S/C27H29ClN6O2/c1-33(2)16-25-29-12-13-34(25)19-9-6-17(7-10-19)26(35)31-22-4-3-5-23(22)32-27(36)18-8-11-20-21(28)15-30-24(20)14-18/h6-15,22-23,30H,3-5,16H2,1-2H3,(H,31,35)(H,32,36)/t22-,23+/m0/s1
InChIKeyNRUWCJQSBJZAAA-XZOQPEGZSA-N
XLogP4.15
TPSA95.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.02
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclopentyl]-1H-indole-6-carboxamide?
The IUPAC name of 3-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclopentyl]-1H-indole-6-carboxamide (CID 11168063) is 3-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclopentyl]-1H-indole-6-carboxamide.
What is the SMILES notation for 3-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclopentyl]-1H-indole-6-carboxamide?
The canonical SMILES for 3-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclopentyl]-1H-indole-6-carboxamide is CN(C)Cc1nccn1-c1ccc(C(=O)N[C@H]2CCC[C@H]2NC(=O)c2ccc3c(Cl)c[nH]c3c2)cc1.
What is the InChIKey of 3-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclopentyl]-1H-indole-6-carboxamide?
The InChIKey is NRUWCJQSBJZAAA-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H29ClN6O2/c1-33(2)16-25-29-12-13-34(25)19-9-6-17(7-10-19)26(35)31-22-4-3-5-23(22)32-27(36)18-8-11-20-21(28)15-30-24(20)14-18/h6-15,22-23,30H,3-5,16H2,1-2H3,(H,31,35)(H,32,36)/t22-,23+/m0/s1.
What are the key properties of 3-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclopentyl]-1H-indole-6-carboxamide?
3-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclopentyl]-1H-indole-6-carboxamide has a molecular weight of 505.02 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclopentyl]-1H-indole-6-carboxamide is sourced from PubChem (CID 11168063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).