1-(4-bromobenzoyl)-N-[2-(1H-indol-3-yl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide

C29H21BrN4O2 — CID 167312403

IUPAC1-(4-bromobenzoyl)-N-[2-(1H-indol-3-yl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESO=C(NCCc1c[nH]c2ccccc12)c1cc2c([nH]c3ccccc32)c(C(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C29H21BrN4O2/c30-19-11-9-17(10-12-19)28(35)27-26-22(21-6-2-4-8-24(21)33-26)15-25(34-27)29(36)31-14-13-18-16-32-23-7-3-1-5-20(18)23/h1-12,15-16,32-33H,13-14H2,(H,31,36)
InChIKeyDLOFNWDJTXTZPF-UHFFFAOYSA-N
MW537.42 g/mol
LogP6.16
Rot. Bonds6

About 1-(4-bromobenzoyl)-N-[2-(1H-indol-3-yl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide

1-(4-bromobenzoyl)-N-[2-(1H-indol-3-yl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 167312403) has the molecular formula C29H21BrN4O2 and a molecular weight of 537.42 g/mol. Its IUPAC name is 1-(4-bromobenzoyl)-N-[2-(1H-indol-3-yl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name1-(4-bromobenzoyl)-N-[2-(1H-indol-3-yl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID167312403
Molecular FormulaC29H21BrN4O2
Molecular Weight537.42 g/mol
Exact Mass536.08
IUPAC Name1-(4-bromobenzoyl)-N-[2-(1H-indol-3-yl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESO=C(NCCc1c[nH]c2ccccc12)c1cc2c([nH]c3ccccc32)c(C(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C29H21BrN4O2/c30-19-11-9-17(10-12-19)28(35)27-26-22(21-6-2-4-8-24(21)33-26)15-25(34-27)29(36)31-14-13-18-16-32-23-7-3-1-5-20(18)23/h1-12,15-16,32-33H,13-14H2,(H,31,36)
InChIKeyDLOFNWDJTXTZPF-UHFFFAOYSA-N
XLogP6.16
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.42
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobenzoyl)-N-[2-(1H-indol-3-yl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of 1-(4-bromobenzoyl)-N-[2-(1H-indol-3-yl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide (CID 167312403) is 1-(4-bromobenzoyl)-N-[2-(1H-indol-3-yl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for 1-(4-bromobenzoyl)-N-[2-(1H-indol-3-yl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for 1-(4-bromobenzoyl)-N-[2-(1H-indol-3-yl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide is O=C(NCCc1c[nH]c2ccccc12)c1cc2c([nH]c3ccccc32)c(C(=O)c2ccc(Br)cc2)n1.
What is the InChIKey of 1-(4-bromobenzoyl)-N-[2-(1H-indol-3-yl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is DLOFNWDJTXTZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrN4O2/c30-19-11-9-17(10-12-19)28(35)27-26-22(21-6-2-4-8-24(21)33-26)15-25(34-27)29(36)31-14-13-18-16-32-23-7-3-1-5-20(18)23/h1-12,15-16,32-33H,13-14H2,(H,31,36).
What are the key properties of 1-(4-bromobenzoyl)-N-[2-(1H-indol-3-yl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
1-(4-bromobenzoyl)-N-[2-(1H-indol-3-yl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 537.42 g/mol, XLogP of 6.16, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobenzoyl)-N-[2-(1H-indol-3-yl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 167312403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).