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

C33H29BrN6O — CID 71074738

IUPACN-[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)NC(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)
InChIKeyKZEOTEDWPLTTJG-UHFFFAOYSA-N
MW605.54 g/mol
LogP7.41
Rot. Bonds7

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

N-[1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide (PubChem CID 71074738) has the molecular formula C33H29BrN6O and a molecular weight of 605.54 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide
PubChem CID71074738
Molecular FormulaC33H29BrN6O
Molecular Weight605.54 g/mol
Exact Mass604.16
IUPAC NameN-[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)NC(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)
InChIKeyKZEOTEDWPLTTJG-UHFFFAOYSA-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'}

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Related Compounds

(S)-1-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-N-(1-(3-isopropylphenyl)ethyl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 71074341
N-[2-(2-methylindol-1-yl)ethyl]-4-(2H-tetrazol-5-yl)benzamide
CID 90680555
N-[(1R)-1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide
CID 53313355
N-[2-(4-bromophenyl)propan-2-yl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099305
N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
CID 49852632
1-((2'-(1H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2,3-dimethyl-N-(1-phenylpropyl)-1H-indole-5-carboxamide
CID 49852635
N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide
CID 53362013
N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide
CID 49852634
3-bromo-N-[3-(1H-tetrazol-5-yl)phenyl]-1H-indole-5-carboxamide
CID 89677354
N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-[2-(trifluoromethyl)phenyl]indole-2-carboxamide
CID 67552224
N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-6-(2-fluorophenyl)-1-methylindole-2-carboxamide
CID 69874672
N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-6-[2-(trifluoromethyl)phenyl]indole-2-carboxamide
CID 69874774

Frequently Asked Questions

What is the IUPAC name of N-[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-[1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide (CID 71074738) is N-[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-[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-[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)NC(C)c3cccc(Br)c3)cc12.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide?
The InChIKey is KZEOTEDWPLTTJG-UHFFFAOYSA-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).
What are the key properties of N-[1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide?
N-[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-[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 71074738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).