3-benzhydryl-1-[3-(dimethylamino)propyl]-5-nitro-N-(4-propylphenyl)indole-2-carboxamide

C36H38N4O3 — CID 10531205

IUPAC3-benzhydryl-1-[3-(dimethylamino)propyl]-5-nitro-N-(4-propylphenyl)indole-2-carboxamide
SMILESCCCc1ccc(NC(=O)c2c(C(c3ccccc3)c3ccccc3)c3cc([N+](=O)[O-])ccc3n2CCCN(C)C)cc1
InChIInChI=1S/C36H38N4O3/c1-4-12-26-17-19-29(20-18-26)37-36(41)35-34(33(27-13-7-5-8-14-27)28-15-9-6-10-16-28)31-25-30(40(42)43)21-22-32(31)39(35)24-11-23-38(2)3/h5-10,13-22,25,33H,4,11-12,23-24H2,1-3H3,(H,37,41)
InChIKeyUCDOSCRUHOZSJG-UHFFFAOYSA-N
MW574.73 g/mol
LogP7.89
Rot. Bonds12

About 3-benzhydryl-1-[3-(dimethylamino)propyl]-5-nitro-N-(4-propylphenyl)indole-2-carboxamide

3-benzhydryl-1-[3-(dimethylamino)propyl]-5-nitro-N-(4-propylphenyl)indole-2-carboxamide (PubChem CID 10531205) has the molecular formula C36H38N4O3 and a molecular weight of 574.73 g/mol. Its IUPAC name is 3-benzhydryl-1-[3-(dimethylamino)propyl]-5-nitro-N-(4-propylphenyl)indole-2-carboxamide.

Molecular Properties

Compound Name3-benzhydryl-1-[3-(dimethylamino)propyl]-5-nitro-N-(4-propylphenyl)indole-2-carboxamide
PubChem CID10531205
Molecular FormulaC36H38N4O3
Molecular Weight574.73 g/mol
Exact Mass574.29
IUPAC Name3-benzhydryl-1-[3-(dimethylamino)propyl]-5-nitro-N-(4-propylphenyl)indole-2-carboxamide
SMILESCCCc1ccc(NC(=O)c2c(C(c3ccccc3)c3ccccc3)c3cc([N+](=O)[O-])ccc3n2CCCN(C)C)cc1
InChIInChI=1S/C36H38N4O3/c1-4-12-26-17-19-29(20-18-26)37-36(41)35-34(33(27-13-7-5-8-14-27)28-15-9-6-10-16-28)31-25-30(40(42)43)21-22-32(31)39(35)24-11-23-38(2)3/h5-10,13-22,25,33H,4,11-12,23-24H2,1-3H3,(H,37,41)
InChIKeyUCDOSCRUHOZSJG-UHFFFAOYSA-N
XLogP7.89
TPSA80.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-1-[3-(dimethylamino)propyl]-5-nitro-N-(4-propylphenyl)indole-2-carboxamide?
The IUPAC name of 3-benzhydryl-1-[3-(dimethylamino)propyl]-5-nitro-N-(4-propylphenyl)indole-2-carboxamide (CID 10531205) is 3-benzhydryl-1-[3-(dimethylamino)propyl]-5-nitro-N-(4-propylphenyl)indole-2-carboxamide.
What is the SMILES notation for 3-benzhydryl-1-[3-(dimethylamino)propyl]-5-nitro-N-(4-propylphenyl)indole-2-carboxamide?
The canonical SMILES for 3-benzhydryl-1-[3-(dimethylamino)propyl]-5-nitro-N-(4-propylphenyl)indole-2-carboxamide is CCCc1ccc(NC(=O)c2c(C(c3ccccc3)c3ccccc3)c3cc([N+](=O)[O-])ccc3n2CCCN(C)C)cc1.
What is the InChIKey of 3-benzhydryl-1-[3-(dimethylamino)propyl]-5-nitro-N-(4-propylphenyl)indole-2-carboxamide?
The InChIKey is UCDOSCRUHOZSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O3/c1-4-12-26-17-19-29(20-18-26)37-36(41)35-34(33(27-13-7-5-8-14-27)28-15-9-6-10-16-28)31-25-30(40(42)43)21-22-32(31)39(35)24-11-23-38(2)3/h5-10,13-22,25,33H,4,11-12,23-24H2,1-3H3,(H,37,41).
What are the key properties of 3-benzhydryl-1-[3-(dimethylamino)propyl]-5-nitro-N-(4-propylphenyl)indole-2-carboxamide?
3-benzhydryl-1-[3-(dimethylamino)propyl]-5-nitro-N-(4-propylphenyl)indole-2-carboxamide has a molecular weight of 574.73 g/mol, XLogP of 7.89, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-1-[3-(dimethylamino)propyl]-5-nitro-N-(4-propylphenyl)indole-2-carboxamide is sourced from PubChem (CID 10531205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).