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

C28H31ClN6O2 — CID 11477894

IUPAC3-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide
SMILESCN(C)Cc1nccn1-c1ccc(C(=O)N[C@H]2CCCC[C@H]2NC(=O)c2ccc3c(Cl)c[nH]c3c2)cc1
InChIInChI=1S/C28H31ClN6O2/c1-34(2)17-26-30-13-14-35(26)20-10-7-18(8-11-20)27(36)32-23-5-3-4-6-24(23)33-28(37)19-9-12-21-22(29)16-31-25(21)15-19/h7-16,23-24,31H,3-6,17H2,1-2H3,(H,32,36)(H,33,37)/t23-,24+/m0/s1
InChIKeyDDOAOMITLAUVGV-BJKOFHAPSA-N
MW519.05 g/mol
LogP4.54
Rot. Bonds7

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

3-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide (PubChem CID 11477894) has the molecular formula C28H31ClN6O2 and a molecular weight of 519.05 g/mol. Its IUPAC name is 3-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide
PubChem CID11477894
Molecular FormulaC28H31ClN6O2
Molecular Weight519.05 g/mol
Exact Mass518.22
IUPAC Name3-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide
SMILESCN(C)Cc1nccn1-c1ccc(C(=O)N[C@H]2CCCC[C@H]2NC(=O)c2ccc3c(Cl)c[nH]c3c2)cc1
InChIInChI=1S/C28H31ClN6O2/c1-34(2)17-26-30-13-14-35(26)20-10-7-18(8-11-20)27(36)32-23-5-3-4-6-24(23)33-28(37)19-9-12-21-22(29)16-31-25(21)15-19/h7-16,23-24,31H,3-6,17H2,1-2H3,(H,32,36)(H,33,37)/t23-,24+/m0/s1
InChIKeyDDOAOMITLAUVGV-BJKOFHAPSA-N
XLogP4.54
TPSA95.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.05
LogP ≤ 54.54
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]cyclohexyl]-1H-indole-6-carboxamide?
The IUPAC name of 3-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide (CID 11477894) is 3-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclohexyl]-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]cyclohexyl]-1H-indole-6-carboxamide?
The canonical SMILES for 3-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide is CN(C)Cc1nccn1-c1ccc(C(=O)N[C@H]2CCCC[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]cyclohexyl]-1H-indole-6-carboxamide?
The InChIKey is DDOAOMITLAUVGV-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H31ClN6O2/c1-34(2)17-26-30-13-14-35(26)20-10-7-18(8-11-20)27(36)32-23-5-3-4-6-24(23)33-28(37)19-9-12-21-22(29)16-31-25(21)15-19/h7-16,23-24,31H,3-6,17H2,1-2H3,(H,32,36)(H,33,37)/t23-,24+/m0/s1.
What are the key properties of 3-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide?
3-chloro-N-[(1R,2S)-2-[[4-[2-[(dimethylamino)methyl]imidazol-1-yl]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide has a molecular weight of 519.05 g/mol, XLogP of 4.54, 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]cyclohexyl]-1H-indole-6-carboxamide is sourced from PubChem (CID 11477894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).