3-(1-benzylindol-3-yl)-N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]propanamide

C29H28BrN3O — CID 1261876

IUPAC3-(1-benzylindol-3-yl)-N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]propanamide
SMILESCc1[nH]c2ccc(Br)cc2c1CCNC(=O)CCc1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C29H28BrN3O/c1-20-24(26-17-23(30)12-13-27(26)32-20)15-16-31-29(34)14-11-22-19-33(18-21-7-3-2-4-8-21)28-10-6-5-9-25(22)28/h2-10,12-13,17,19,32H,11,14-16,18H2,1H3,(H,31,34)
InChIKeyPCAFCJPEFFLNOL-UHFFFAOYSA-N
MW514.47 g/mol
LogP6.53
Rot. Bonds8

About 3-(1-benzylindol-3-yl)-N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]propanamide

3-(1-benzylindol-3-yl)-N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]propanamide (PubChem CID 1261876) has the molecular formula C29H28BrN3O and a molecular weight of 514.47 g/mol. Its IUPAC name is 3-(1-benzylindol-3-yl)-N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(1-benzylindol-3-yl)-N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]propanamide
PubChem CID1261876
Molecular FormulaC29H28BrN3O
Molecular Weight514.47 g/mol
Exact Mass513.14
IUPAC Name3-(1-benzylindol-3-yl)-N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]propanamide
SMILESCc1[nH]c2ccc(Br)cc2c1CCNC(=O)CCc1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C29H28BrN3O/c1-20-24(26-17-23(30)12-13-27(26)32-20)15-16-31-29(34)14-11-22-19-33(18-21-7-3-2-4-8-21)28-10-6-5-9-25(22)28/h2-10,12-13,17,19,32H,11,14-16,18H2,1H3,(H,31,34)
InChIKeyPCAFCJPEFFLNOL-UHFFFAOYSA-N
XLogP6.53
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.47
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(2-phenylethyl)propanamide
CID 4247196
3-(1-benzylindol-3-yl)-N-(3-propan-2-yloxypropyl)propanamide
CID 5059595
N-[(3-bromophenyl)methyl]-3-(1-ethylindol-3-yl)propanamide
CID 20899803
3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-(2-phenylethyl)propanamide
CID 20899970
4-(benzenesulfinyl)-N-[2-(1-benzylindol-3-yl)ethyl]butanamide
CID 15550783
methyl N-[2-(1-benzylindol-3-yl)ethyl]carbamate
CID 135031870
3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 4048962
3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-N-(3-phenylpropyl)propanamide
CID 20899830
3-(1-benzylindol-3-yl)-N-[(4-ethoxyphenyl)methyl]propanamide
CID 4616418
N-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide
CID 20899940
3-(1-benzylindol-3-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide
CID 4616420
2-(5-chloro-2-methyl-1H-indol-3-yl)-N-(2-phenylethyl)acetamide
CID 113211952

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylindol-3-yl)-N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]propanamide?
The IUPAC name of 3-(1-benzylindol-3-yl)-N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]propanamide (CID 1261876) is 3-(1-benzylindol-3-yl)-N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]propanamide.
What is the SMILES notation for 3-(1-benzylindol-3-yl)-N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]propanamide?
The canonical SMILES for 3-(1-benzylindol-3-yl)-N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]propanamide is Cc1[nH]c2ccc(Br)cc2c1CCNC(=O)CCc1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of 3-(1-benzylindol-3-yl)-N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]propanamide?
The InChIKey is PCAFCJPEFFLNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrN3O/c1-20-24(26-17-23(30)12-13-27(26)32-20)15-16-31-29(34)14-11-22-19-33(18-21-7-3-2-4-8-21)28-10-6-5-9-25(22)28/h2-10,12-13,17,19,32H,11,14-16,18H2,1H3,(H,31,34).
What are the key properties of 3-(1-benzylindol-3-yl)-N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]propanamide?
3-(1-benzylindol-3-yl)-N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]propanamide has a molecular weight of 514.47 g/mol, XLogP of 6.53, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylindol-3-yl)-N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]propanamide is sourced from PubChem (CID 1261876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).