N-[(1R)-1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide

C33H29BrN6O — CID 53313355

IUPACN-[(1R)-1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ccc(C(=O)N[C@H](C)c3cccc(Br)c3)cc12
InChIInChI=1S/C33H29BrN6O/c1-20-22(3)40(19-23-11-13-24(14-12-23)28-9-4-5-10-29(28)32-36-38-39-37-32)31-16-15-26(18-30(20)31)33(41)35-21(2)25-7-6-8-27(34)17-25/h4-18,21H,19H2,1-3H3,(H,35,41)(H,36,37,38,39)/t21-/m1/s1
InChIKeyKZEOTEDWPLTTJG-OAQYLSRUSA-N
MW605.54 g/mol
LogP7.41
Rot. Bonds7

About N-[(1R)-1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide

N-[(1R)-1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide (PubChem CID 53313355) has the molecular formula C33H29BrN6O and a molecular weight of 605.54 g/mol. Its IUPAC name is N-[(1R)-1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide
PubChem CID53313355
Molecular FormulaC33H29BrN6O
Molecular Weight605.54 g/mol
Exact Mass604.16
IUPAC NameN-[(1R)-1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ccc(C(=O)N[C@H](C)c3cccc(Br)c3)cc12
InChIInChI=1S/C33H29BrN6O/c1-20-22(3)40(19-23-11-13-24(14-12-23)28-9-4-5-10-29(28)32-36-38-39-37-32)31-16-15-26(18-30(20)31)33(41)35-21(2)25-7-6-8-27(34)17-25/h4-18,21H,19H2,1-3H3,(H,35,41)(H,36,37,38,39)/t21-/m1/s1
InChIKeyKZEOTEDWPLTTJG-OAQYLSRUSA-N
XLogP7.41
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.54
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1R)-1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide?
The IUPAC name of N-[(1R)-1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide (CID 53313355) is N-[(1R)-1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide.
What is the SMILES notation for N-[(1R)-1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide?
The canonical SMILES for N-[(1R)-1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide is Cc1c(C)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ccc(C(=O)N[C@H](C)c3cccc(Br)c3)cc12.
What is the InChIKey of N-[(1R)-1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide?
The InChIKey is KZEOTEDWPLTTJG-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H29BrN6O/c1-20-22(3)40(19-23-11-13-24(14-12-23)28-9-4-5-10-29(28)32-36-38-39-37-32)31-16-15-26(18-30(20)31)33(41)35-21(2)25-7-6-8-27(34)17-25/h4-18,21H,19H2,1-3H3,(H,35,41)(H,36,37,38,39)/t21-/m1/s1.
What are the key properties of N-[(1R)-1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide?
N-[(1R)-1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide has a molecular weight of 605.54 g/mol, XLogP of 7.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide is sourced from PubChem (CID 53313355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).