2-amino-N-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxybenzoyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide

C30H25F3N4O3 — CID 53299915

IUPAC2-amino-N-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxybenzoyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
SMILESCOc1ccc(C(=O)c2[nH]c(N)c(C(=O)NCCc3c[nH]c4ccccc34)c2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H25F3N4O3/c1-40-21-12-8-18(9-13-21)27(38)26-24(17-6-10-20(11-7-17)30(31,32)33)25(28(34)37-26)29(39)35-15-14-19-16-36-23-5-3-2-4-22(19)23/h2-13,16,36-37H,14-15,34H2,1H3,(H,35,39)
InChIKeyTVKHMOJSAIEBIL-UHFFFAOYSA-N
MW546.55 g/mol
LogP5.98
Rot. Bonds8

About 2-amino-N-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxybenzoyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide

2-amino-N-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxybenzoyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide (PubChem CID 53299915) has the molecular formula C30H25F3N4O3 and a molecular weight of 546.55 g/mol. Its IUPAC name is 2-amino-N-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxybenzoyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxybenzoyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
PubChem CID53299915
Molecular FormulaC30H25F3N4O3
Molecular Weight546.55 g/mol
Exact Mass546.19
IUPAC Name2-amino-N-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxybenzoyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
SMILESCOc1ccc(C(=O)c2[nH]c(N)c(C(=O)NCCc3c[nH]c4ccccc34)c2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H25F3N4O3/c1-40-21-12-8-18(9-13-21)27(38)26-24(17-6-10-20(11-7-17)30(31,32)33)25(28(34)37-26)29(39)35-15-14-19-16-36-23-5-3-2-4-22(19)23/h2-13,16,36-37H,14-15,34H2,1H3,(H,35,39)
InChIKeyTVKHMOJSAIEBIL-UHFFFAOYSA-N
XLogP5.98
TPSA113.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 55.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-5-benzoyl-N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)-1H-pyrrole-3-carboxamide
CID 56588245
2-amino-4-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxybenzoyl)-1H-pyrrole-3-carboxamide
CID 53299935
2-amino-5-benzoyl-4-(4-fluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide
CID 53299934
N-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 112993932
1-N,4-N-bis[2-(1H-indol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 42988811
N-[2-(1H-indol-3-yl)ethyl]-3,5-dimethoxybenzamide
CID 9120119
N-[2-[4-(1H-indol-3-yl)butanoylamino]ethyl]-4-(trifluoromethyl)benzamide
CID 55545954
N-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxyanilino)pyridine-2-carboxamide
CID 109193538
N-[2-(1H-indol-3-yl)ethyl]-2,4,6-trimethylpyrimidine-5-carboxamide
CID 110853427
(2R)-N-[2-(1H-indol-3-yl)ethyl]-3-methyl-2-[4-(trifluoromethyl)anilino]butanamide
CID 11628784
[4-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]phenyl] acetate
CID 2987344
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 113083594

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxybenzoyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 2-amino-N-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxybenzoyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide (CID 53299915) is 2-amino-N-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxybenzoyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2-amino-N-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxybenzoyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2-amino-N-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxybenzoyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide is COc1ccc(C(=O)c2[nH]c(N)c(C(=O)NCCc3c[nH]c4ccccc34)c2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-amino-N-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxybenzoyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide?
The InChIKey is TVKHMOJSAIEBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N4O3/c1-40-21-12-8-18(9-13-21)27(38)26-24(17-6-10-20(11-7-17)30(31,32)33)25(28(34)37-26)29(39)35-15-14-19-16-36-23-5-3-2-4-22(19)23/h2-13,16,36-37H,14-15,34H2,1H3,(H,35,39).
What are the key properties of 2-amino-N-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxybenzoyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide?
2-amino-N-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxybenzoyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide has a molecular weight of 546.55 g/mol, XLogP of 5.98, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxybenzoyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 53299915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).