5-chloro-N-(cyclohexylmethyl)-1-[(4-phenylphenyl)methyl]-2,3-dihydroindole-7-carboxamide;formic acid

C30H33ClN2O3 — CID 143893703

IUPAC5-chloro-N-(cyclohexylmethyl)-1-[(4-phenylphenyl)methyl]-2,3-dihydroindole-7-carboxamide;formic acid
SMILESO=C(NCC1CCCCC1)c1cc(Cl)cc2c1N(Cc1ccc(-c3ccccc3)cc1)CC2.O=CO
InChIInChI=1S/C29H31ClN2O.CH2O2/c30-26-17-25-15-16-32(20-22-11-13-24(14-12-22)23-9-5-2-6-10-23)28(25)27(18-26)29(33)31-19-21-7-3-1-4-8-21;2-1-3/h2,5-6,9-14,17-18,21H,1,3-4,7-8,15-16,19-20H2,(H,31,33);1H,(H,2,3)
InChIKeyDGTSNCURWXJJCM-UHFFFAOYSA-N
MW505.06 g/mol
LogP6.58
Rot. Bonds6

About 5-chloro-N-(cyclohexylmethyl)-1-[(4-phenylphenyl)methyl]-2,3-dihydroindole-7-carboxamide;formic acid

5-chloro-N-(cyclohexylmethyl)-1-[(4-phenylphenyl)methyl]-2,3-dihydroindole-7-carboxamide;formic acid (PubChem CID 143893703) has the molecular formula C30H33ClN2O3 and a molecular weight of 505.06 g/mol. Its IUPAC name is 5-chloro-N-(cyclohexylmethyl)-1-[(4-phenylphenyl)methyl]-2,3-dihydroindole-7-carboxamide;formic acid.

Molecular Properties

Compound Name5-chloro-N-(cyclohexylmethyl)-1-[(4-phenylphenyl)methyl]-2,3-dihydroindole-7-carboxamide;formic acid
PubChem CID143893703
Molecular FormulaC30H33ClN2O3
Molecular Weight505.06 g/mol
Exact Mass504.22
IUPAC Name5-chloro-N-(cyclohexylmethyl)-1-[(4-phenylphenyl)methyl]-2,3-dihydroindole-7-carboxamide;formic acid
SMILESO=C(NCC1CCCCC1)c1cc(Cl)cc2c1N(Cc1ccc(-c3ccccc3)cc1)CC2.O=CO
InChIInChI=1S/C29H31ClN2O.CH2O2/c30-26-17-25-15-16-32(20-22-11-13-24(14-12-22)23-9-5-2-6-10-23)28(25)27(18-26)29(33)31-19-21-7-3-1-4-8-21;2-1-3/h2,5-6,9-14,17-18,21H,1,3-4,7-8,15-16,19-20H2,(H,31,33);1H,(H,2,3)
InChIKeyDGTSNCURWXJJCM-UHFFFAOYSA-N
XLogP6.58
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.06
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(cyclohexylmethyl)-1-[(4-phenylphenyl)methyl]-2,3-dihydroindole-7-carboxamide;formic acid?
The IUPAC name of 5-chloro-N-(cyclohexylmethyl)-1-[(4-phenylphenyl)methyl]-2,3-dihydroindole-7-carboxamide;formic acid (CID 143893703) is 5-chloro-N-(cyclohexylmethyl)-1-[(4-phenylphenyl)methyl]-2,3-dihydroindole-7-carboxamide;formic acid.
What is the SMILES notation for 5-chloro-N-(cyclohexylmethyl)-1-[(4-phenylphenyl)methyl]-2,3-dihydroindole-7-carboxamide;formic acid?
The canonical SMILES for 5-chloro-N-(cyclohexylmethyl)-1-[(4-phenylphenyl)methyl]-2,3-dihydroindole-7-carboxamide;formic acid is O=C(NCC1CCCCC1)c1cc(Cl)cc2c1N(Cc1ccc(-c3ccccc3)cc1)CC2.O=CO.
What is the InChIKey of 5-chloro-N-(cyclohexylmethyl)-1-[(4-phenylphenyl)methyl]-2,3-dihydroindole-7-carboxamide;formic acid?
The InChIKey is DGTSNCURWXJJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O.CH2O2/c30-26-17-25-15-16-32(20-22-11-13-24(14-12-22)23-9-5-2-6-10-23)28(25)27(18-26)29(33)31-19-21-7-3-1-4-8-21;2-1-3/h2,5-6,9-14,17-18,21H,1,3-4,7-8,15-16,19-20H2,(H,31,33);1H,(H,2,3).
What are the key properties of 5-chloro-N-(cyclohexylmethyl)-1-[(4-phenylphenyl)methyl]-2,3-dihydroindole-7-carboxamide;formic acid?
5-chloro-N-(cyclohexylmethyl)-1-[(4-phenylphenyl)methyl]-2,3-dihydroindole-7-carboxamide;formic acid has a molecular weight of 505.06 g/mol, XLogP of 6.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(cyclohexylmethyl)-1-[(4-phenylphenyl)methyl]-2,3-dihydroindole-7-carboxamide;formic acid is sourced from PubChem (CID 143893703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).