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

C31H30N4O5 — CID 53299935

IUPAC2-amino-4-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxybenzoyl)-1H-pyrrole-3-carboxamide
SMILESCOc1ccc(C(=O)c2[nH]c(N)c(C(=O)NCCc3c[nH]c4ccccc34)c2-c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C31H30N4O5/c1-38-21-11-8-18(9-12-21)29(36)28-26(19-10-13-24(39-2)25(16-19)40-3)27(30(32)35-28)31(37)33-15-14-20-17-34-23-7-5-4-6-22(20)23/h4-13,16-17,34-35H,14-15,32H2,1-3H3,(H,33,37)
InChIKeyMSRKNKVHEOIOKL-UHFFFAOYSA-N
MW538.60 g/mol
LogP4.97
Rot. Bonds10

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

2-amino-4-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxybenzoyl)-1H-pyrrole-3-carboxamide (PubChem CID 53299935) has the molecular formula C31H30N4O5 and a molecular weight of 538.60 g/mol. Its IUPAC name is 2-amino-4-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxybenzoyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-amino-4-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxybenzoyl)-1H-pyrrole-3-carboxamide
PubChem CID53299935
Molecular FormulaC31H30N4O5
Molecular Weight538.60 g/mol
Exact Mass538.22
IUPAC Name2-amino-4-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxybenzoyl)-1H-pyrrole-3-carboxamide
SMILESCOc1ccc(C(=O)c2[nH]c(N)c(C(=O)NCCc3c[nH]c4ccccc34)c2-c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C31H30N4O5/c1-38-21-11-8-18(9-12-21)29(36)28-26(19-10-13-24(39-2)25(16-19)40-3)27(30(32)35-28)31(37)33-15-14-20-17-34-23-7-5-4-6-22(20)23/h4-13,16-17,34-35H,14-15,32H2,1-3H3,(H,33,37)
InChIKeyMSRKNKVHEOIOKL-UHFFFAOYSA-N
XLogP4.97
TPSA131.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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-N-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxybenzoyl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
CID 53299915
2-amino-5-benzoyl-4-(4-fluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-3-carboxamide
CID 53299934
[2-amino-5-benzoyl-4-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]-phenylmethanone
CID 53301720
3,4-dimethoxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide
CID 2988177
N-[2-(1H-indol-3-yl)ethyl]-3,5-dimethoxybenzamide
CID 9120119
N-[2-(1H-indol-3-yl)ethyl]-6-methoxy-2-(4-methoxy-3-methylphenyl)quinoline-4-carboxamide
CID 71214926
N-[2-(1H-indol-3-yl)ethyl]-2-methoxy-5-methylbenzamide
CID 17433152
1-N,4-N-bis[2-(1H-indol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 42988811
3,4-diethoxy-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 27645310
N-[2-(1H-indol-3-yl)ethyl]-1-(4-methoxyphenyl)triazole-4-carboxamide
CID 23610505
N-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxyanilino)pyridine-2-carboxamide
CID 109193538

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxybenzoyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 2-amino-4-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxybenzoyl)-1H-pyrrole-3-carboxamide (CID 53299935) is 2-amino-4-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxybenzoyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2-amino-4-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxybenzoyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2-amino-4-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxybenzoyl)-1H-pyrrole-3-carboxamide is COc1ccc(C(=O)c2[nH]c(N)c(C(=O)NCCc3c[nH]c4ccccc34)c2-c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 2-amino-4-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxybenzoyl)-1H-pyrrole-3-carboxamide?
The InChIKey is MSRKNKVHEOIOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O5/c1-38-21-11-8-18(9-12-21)29(36)28-26(19-10-13-24(39-2)25(16-19)40-3)27(30(32)35-28)31(37)33-15-14-20-17-34-23-7-5-4-6-22(20)23/h4-13,16-17,34-35H,14-15,32H2,1-3H3,(H,33,37).
What are the key properties of 2-amino-4-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxybenzoyl)-1H-pyrrole-3-carboxamide?
2-amino-4-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxybenzoyl)-1H-pyrrole-3-carboxamide has a molecular weight of 538.60 g/mol, XLogP of 4.97, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-(4-methoxybenzoyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 53299935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).