N-[2-(4-bromophenyl)propan-2-yl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide

C33H31BrN2O — CID 71099305

IUPACN-[2-(4-bromophenyl)propan-2-yl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)NC(C)(C)c3ccc(Br)cc3)cc12
InChIInChI=1S/C33H31BrN2O/c1-22-23(2)36(21-24-10-12-26(13-11-24)25-8-6-5-7-9-25)31-19-14-27(20-30(22)31)32(37)35-33(3,4)28-15-17-29(34)18-16-28/h5-20H,21H2,1-4H3,(H,35,37)
InChIKeyUQVXHOYYFWSPPJ-UHFFFAOYSA-N
MW551.53 g/mol
LogP8.40
Rot. Bonds6

About N-[2-(4-bromophenyl)propan-2-yl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide

N-[2-(4-bromophenyl)propan-2-yl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide (PubChem CID 71099305) has the molecular formula C33H31BrN2O and a molecular weight of 551.53 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)propan-2-yl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)propan-2-yl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
PubChem CID71099305
Molecular FormulaC33H31BrN2O
Molecular Weight551.53 g/mol
Exact Mass550.16
IUPAC NameN-[2-(4-bromophenyl)propan-2-yl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)NC(C)(C)c3ccc(Br)cc3)cc12
InChIInChI=1S/C33H31BrN2O/c1-22-23(2)36(21-24-10-12-26(13-11-24)25-8-6-5-7-9-25)31-19-14-27(20-30(22)31)32(37)35-33(3,4)28-15-17-29(34)18-16-28/h5-20H,21H2,1-4H3,(H,35,37)
InChIKeyUQVXHOYYFWSPPJ-UHFFFAOYSA-N
XLogP8.40
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.53
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)propan-2-yl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide?
The IUPAC name of N-[2-(4-bromophenyl)propan-2-yl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide (CID 71099305) is N-[2-(4-bromophenyl)propan-2-yl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide.
What is the SMILES notation for N-[2-(4-bromophenyl)propan-2-yl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide?
The canonical SMILES for N-[2-(4-bromophenyl)propan-2-yl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide is Cc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)NC(C)(C)c3ccc(Br)cc3)cc12.
What is the InChIKey of N-[2-(4-bromophenyl)propan-2-yl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide?
The InChIKey is UQVXHOYYFWSPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31BrN2O/c1-22-23(2)36(21-24-10-12-26(13-11-24)25-8-6-5-7-9-25)31-19-14-27(20-30(22)31)32(37)35-33(3,4)28-15-17-29(34)18-16-28/h5-20H,21H2,1-4H3,(H,35,37).
What are the key properties of N-[2-(4-bromophenyl)propan-2-yl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide?
N-[2-(4-bromophenyl)propan-2-yl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide has a molecular weight of 551.53 g/mol, XLogP of 8.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)propan-2-yl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide is sourced from PubChem (CID 71099305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).