2-amino-5-(4-bromobenzoyl)-4-(4-bromophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide

C28H22Br2N4O2 — CID 53299911

IUPAC2-amino-5-(4-bromobenzoyl)-4-(4-bromophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide
SMILESNc1[nH]c(C(=O)c2ccc(Br)cc2)c(-c2ccc(Br)cc2)c1C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C28H22Br2N4O2/c29-19-9-5-16(6-10-19)23-24(27(31)34-25(23)26(35)17-7-11-20(30)12-8-17)28(36)32-14-13-18-15-33-22-4-2-1-3-21(18)22/h1-12,15,33-34H,13-14,31H2,(H,32,36)
InChIKeyKTMJUNCLVLXFHW-UHFFFAOYSA-N
MW606.32 g/mol
LogP6.47
Rot. Bonds7

About 2-amino-5-(4-bromobenzoyl)-4-(4-bromophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide

2-amino-5-(4-bromobenzoyl)-4-(4-bromophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide (PubChem CID 53299911) has the molecular formula C28H22Br2N4O2 and a molecular weight of 606.32 g/mol. Its IUPAC name is 2-amino-5-(4-bromobenzoyl)-4-(4-bromophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-(4-bromobenzoyl)-4-(4-bromophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide
PubChem CID53299911
Molecular FormulaC28H22Br2N4O2
Molecular Weight606.32 g/mol
Exact Mass604.01
IUPAC Name2-amino-5-(4-bromobenzoyl)-4-(4-bromophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide
SMILESNc1[nH]c(C(=O)c2ccc(Br)cc2)c(-c2ccc(Br)cc2)c1C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C28H22Br2N4O2/c29-19-9-5-16(6-10-19)23-24(27(31)34-25(23)26(35)17-7-11-20(30)12-8-17)28(36)32-14-13-18-15-33-22-4-2-1-3-21(18)22/h1-12,15,33-34H,13-14,31H2,(H,32,36)
InChIKeyKTMJUNCLVLXFHW-UHFFFAOYSA-N
XLogP6.47
TPSA103.77 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.32
LogP ≤ 56.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-bromobenzoyl)-4-(4-bromophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 2-amino-5-(4-bromobenzoyl)-4-(4-bromophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide (CID 53299911) is 2-amino-5-(4-bromobenzoyl)-4-(4-bromophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2-amino-5-(4-bromobenzoyl)-4-(4-bromophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2-amino-5-(4-bromobenzoyl)-4-(4-bromophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide is Nc1[nH]c(C(=O)c2ccc(Br)cc2)c(-c2ccc(Br)cc2)c1C(=O)NCCc1c[nH]c2ccccc12.
What is the InChIKey of 2-amino-5-(4-bromobenzoyl)-4-(4-bromophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide?
The InChIKey is KTMJUNCLVLXFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Br2N4O2/c29-19-9-5-16(6-10-19)23-24(27(31)34-25(23)26(35)17-7-11-20(30)12-8-17)28(36)32-14-13-18-15-33-22-4-2-1-3-21(18)22/h1-12,15,33-34H,13-14,31H2,(H,32,36).
What are the key properties of 2-amino-5-(4-bromobenzoyl)-4-(4-bromophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide?
2-amino-5-(4-bromobenzoyl)-4-(4-bromophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide has a molecular weight of 606.32 g/mol, XLogP of 6.47, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-bromobenzoyl)-4-(4-bromophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 53299911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).