2-amino-5-benzoyl-4-(2,4-dichlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide

C28H22Cl2N4O2 — CID 53299931

IUPAC2-amino-5-benzoyl-4-(2,4-dichlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide
SMILESNc1[nH]c(C(=O)c2ccccc2)c(-c2ccc(Cl)cc2Cl)c1C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C28H22Cl2N4O2/c29-18-10-11-20(21(30)14-18)23-24(27(31)34-25(23)26(35)16-6-2-1-3-7-16)28(36)32-13-12-17-15-33-22-9-5-4-8-19(17)22/h1-11,14-15,33-34H,12-13,31H2,(H,32,36)
InChIKeyWORZOAJVPARQFG-UHFFFAOYSA-N
MW517.42 g/mol
LogP6.26
Rot. Bonds7

About 2-amino-5-benzoyl-4-(2,4-dichlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide

2-amino-5-benzoyl-4-(2,4-dichlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide (PubChem CID 53299931) has the molecular formula C28H22Cl2N4O2 and a molecular weight of 517.42 g/mol. Its IUPAC name is 2-amino-5-benzoyl-4-(2,4-dichlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-benzoyl-4-(2,4-dichlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide
PubChem CID53299931
Molecular FormulaC28H22Cl2N4O2
Molecular Weight517.42 g/mol
Exact Mass516.11
IUPAC Name2-amino-5-benzoyl-4-(2,4-dichlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide
SMILESNc1[nH]c(C(=O)c2ccccc2)c(-c2ccc(Cl)cc2Cl)c1C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C28H22Cl2N4O2/c29-18-10-11-20(21(30)14-18)23-24(27(31)34-25(23)26(35)16-6-2-1-3-7-16)28(36)32-13-12-17-15-33-22-9-5-4-8-19(17)22/h1-11,14-15,33-34H,12-13,31H2,(H,32,36)
InChIKeyWORZOAJVPARQFG-UHFFFAOYSA-N
XLogP6.26
TPSA103.77 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.42
LogP ≤ 56.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 2226536
N-[(2-chlorophenyl)methyl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 2987829
N-(4-chlorobenzyl)-2-(1H-indol-3-yl)-2-oxoacetamide
CID 5304328
6-[[2-[1-[(4-Chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 10181259
[1-(4-Chloro-benzyl)-1h-indol-3-yl]-(4-pyridin-2-yl-1h-imidazol-2-yl)-methanone
CID 12146870
1-[2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-1H-imidazol-5-yl]propan-1-one
CID 22022397
[1-(4-Chlorobenzyl)-1H-indol-3-yl]-[4-(pyridine-3-carbonyl)-1H-imidazol-2-yl]methanone
CID 22022399
N-((1-(4-chlorophenyl)-1H-tetrazol-5-yl)methyl)-2-(1H-indol-3-yl)-2-oxoacetamide
CID 16799263
N-[1-((S)-(S)-1-{1-[(S)-(S)-1-Carbamoyl-2-(1H-indol-3-yl)-ethylcarbamoyl]-4-guanidino-butylcarbamoyl}-2-phenyl-ethylcarbamoyl)-2-(4-chloro-phenyl)-ethyl]-nicotinamide
CID 44394691
(2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-[(5-oxo-5-phenylpentanoyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 44394784
N-(2-(1H-indol-3-yl)ethyl)-2-amino-5-(4-bromobenzoyl)-4-(4-bromophenyl)-1H-pyrrole-3-carboxamide
CID 53299911
7-chloro-1-(cyclohexylamino)-5H-pyrido[4,3-b]indole-4-carboxamide
CID 56594658

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-benzoyl-4-(2,4-dichlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 2-amino-5-benzoyl-4-(2,4-dichlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide (CID 53299931) is 2-amino-5-benzoyl-4-(2,4-dichlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2-amino-5-benzoyl-4-(2,4-dichlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2-amino-5-benzoyl-4-(2,4-dichlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide is Nc1[nH]c(C(=O)c2ccccc2)c(-c2ccc(Cl)cc2Cl)c1C(=O)NCCc1c[nH]c2ccccc12.
What is the InChIKey of 2-amino-5-benzoyl-4-(2,4-dichlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide?
The InChIKey is WORZOAJVPARQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N4O2/c29-18-10-11-20(21(30)14-18)23-24(27(31)34-25(23)26(35)16-6-2-1-3-7-16)28(36)32-13-12-17-15-33-22-9-5-4-8-19(17)22/h1-11,14-15,33-34H,12-13,31H2,(H,32,36).
What are the key properties of 2-amino-5-benzoyl-4-(2,4-dichlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide?
2-amino-5-benzoyl-4-(2,4-dichlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide has a molecular weight of 517.42 g/mol, XLogP of 6.26, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-benzoyl-4-(2,4-dichlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 53299931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).