N-[(1S)-1-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]pentyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide

C29H41N5O3 — CID 156745835

IUPACN-[(1S)-1-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]pentyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide
SMILESCCCC[C@H](NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)c1nc2ccc(OCCCN(C)C)cc2[nH]1
InChIInChI=1S/C29H41N5O3/c1-7-8-10-21(27-31-20-12-11-19(15-22(20)32-27)37-14-9-13-34(5)6)33-28(36)26-18(2)25-23(30-26)16-29(3,4)17-24(25)35/h11-12,15,21,30H,7-10,13-14,16-17H2,1-6H3,(H,31,32)(H,33,36)/t21-/m0/s1
InChIKeyVZKNWCKGCCPBFF-NRFANRHFSA-N
MW507.68 g/mol
LogP5.35
Rot. Bonds11

About N-[(1S)-1-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]pentyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide

N-[(1S)-1-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]pentyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide (PubChem CID 156745835) has the molecular formula C29H41N5O3 and a molecular weight of 507.68 g/mol. Its IUPAC name is N-[(1S)-1-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]pentyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]pentyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide
PubChem CID156745835
Molecular FormulaC29H41N5O3
Molecular Weight507.68 g/mol
Exact Mass507.32
IUPAC NameN-[(1S)-1-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]pentyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide
SMILESCCCC[C@H](NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)c1nc2ccc(OCCCN(C)C)cc2[nH]1
InChIInChI=1S/C29H41N5O3/c1-7-8-10-21(27-31-20-12-11-19(15-22(20)32-27)37-14-9-13-34(5)6)33-28(36)26-18(2)25-23(30-26)16-29(3,4)17-24(25)35/h11-12,15,21,30H,7-10,13-14,16-17H2,1-6H3,(H,31,32)(H,33,36)/t21-/m0/s1
InChIKeyVZKNWCKGCCPBFF-NRFANRHFSA-N
XLogP5.35
TPSA103.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]pentyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide?
The IUPAC name of N-[(1S)-1-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]pentyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide (CID 156745835) is N-[(1S)-1-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]pentyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]pentyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[(1S)-1-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]pentyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide is CCCC[C@H](NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)c1nc2ccc(OCCCN(C)C)cc2[nH]1.
What is the InChIKey of N-[(1S)-1-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]pentyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide?
The InChIKey is VZKNWCKGCCPBFF-NRFANRHFSA-N. The full InChI is InChI=1S/C29H41N5O3/c1-7-8-10-21(27-31-20-12-11-19(15-22(20)32-27)37-14-9-13-34(5)6)33-28(36)26-18(2)25-23(30-26)16-29(3,4)17-24(25)35/h11-12,15,21,30H,7-10,13-14,16-17H2,1-6H3,(H,31,32)(H,33,36)/t21-/m0/s1.
What are the key properties of N-[(1S)-1-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]pentyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide?
N-[(1S)-1-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]pentyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide has a molecular weight of 507.68 g/mol, XLogP of 5.35, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]pentyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide is sourced from PubChem (CID 156745835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).