4-[4-(1H-indol-3-yl)butanoyl]-N-[1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide

C27H33N5O4 — CID 73257844

IUPAC4-[4-(1H-indol-3-yl)butanoyl]-N-[1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide
SMILESCOc1cccc(NC(=O)C(C)NC(=O)N2CCN(C(=O)CCCc3c[nH]c4ccccc34)CC2)c1
InChIInChI=1S/C27H33N5O4/c1-19(26(34)30-21-8-6-9-22(17-21)36-2)29-27(35)32-15-13-31(14-16-32)25(33)12-5-7-20-18-28-24-11-4-3-10-23(20)24/h3-4,6,8-11,17-19,28H,5,7,12-16H2,1-2H3,(H,29,35)(H,30,34)
InChIKeyASPYVLCYUGMDIG-UHFFFAOYSA-N
MW491.59 g/mol
LogP3.38
Rot. Bonds8

About 4-[4-(1H-indol-3-yl)butanoyl]-N-[1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide

4-[4-(1H-indol-3-yl)butanoyl]-N-[1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide (PubChem CID 73257844) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is 4-[4-(1H-indol-3-yl)butanoyl]-N-[1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(1H-indol-3-yl)butanoyl]-N-[1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide
PubChem CID73257844
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Name4-[4-(1H-indol-3-yl)butanoyl]-N-[1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide
SMILESCOc1cccc(NC(=O)C(C)NC(=O)N2CCN(C(=O)CCCc3c[nH]c4ccccc34)CC2)c1
InChIInChI=1S/C27H33N5O4/c1-19(26(34)30-21-8-6-9-22(17-21)36-2)29-27(35)32-15-13-31(14-16-32)25(33)12-5-7-20-18-28-24-11-4-3-10-23(20)24/h3-4,6,8-11,17-19,28H,5,7,12-16H2,1-2H3,(H,29,35)(H,30,34)
InChIKeyASPYVLCYUGMDIG-UHFFFAOYSA-N
XLogP3.38
TPSA106.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(1H-indol-3-yl)butanoyl]-N-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]piperazine-1-carboxamide
CID 45370840
4-benzyl-N-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide
CID 71829739
4-(4-fluorophenyl)-N-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide
CID 95395014
1-[2-(1H-indol-3-yl)acetyl]-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 113007464
(2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methoxyphenyl)propanamide
CID 22691562
1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 26419222
1-(4-anilinopiperidin-1-yl)-4-(1H-indol-3-yl)butan-1-one
CID 47051691
4-(1H-indol-3-yl)-1-pyrrolidin-1-ylbutan-1-one
CID 18108564
4-(1H-indol-3-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one
CID 27040696
4-[2-(1H-indol-3-yl)ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 113109783
4-(1H-indol-3-yl)-1-morpholin-4-ylbutan-1-one
CID 645040
N-(2,6-dimethylphenyl)-2-[4-[4-(1H-indol-3-yl)butanoyl]piperazin-1-yl]acetamide
CID 46655104

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1H-indol-3-yl)butanoyl]-N-[1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide?
The IUPAC name of 4-[4-(1H-indol-3-yl)butanoyl]-N-[1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide (CID 73257844) is 4-[4-(1H-indol-3-yl)butanoyl]-N-[1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-(1H-indol-3-yl)butanoyl]-N-[1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-[4-(1H-indol-3-yl)butanoyl]-N-[1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide is COc1cccc(NC(=O)C(C)NC(=O)N2CCN(C(=O)CCCc3c[nH]c4ccccc34)CC2)c1.
What is the InChIKey of 4-[4-(1H-indol-3-yl)butanoyl]-N-[1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide?
The InChIKey is ASPYVLCYUGMDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-19(26(34)30-21-8-6-9-22(17-21)36-2)29-27(35)32-15-13-31(14-16-32)25(33)12-5-7-20-18-28-24-11-4-3-10-23(20)24/h3-4,6,8-11,17-19,28H,5,7,12-16H2,1-2H3,(H,29,35)(H,30,34).
What are the key properties of 4-[4-(1H-indol-3-yl)butanoyl]-N-[1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide?
4-[4-(1H-indol-3-yl)butanoyl]-N-[1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide has a molecular weight of 491.59 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1H-indol-3-yl)butanoyl]-N-[1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 73257844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).