N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-ethylphenyl)-3-(1H-indol-3-yl)propanamide

C36H43N3O5 — CID 3191893

IUPACN-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-ethylphenyl)-3-(1H-indol-3-yl)propanamide
SMILESCCc1ccc(N(C(=O)CCc2c[nH]c3ccccc23)C(C(=O)NC2CCCCC2)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C36H43N3O5/c1-5-24-15-18-28(19-16-24)39(33(40)20-17-25-23-37-30-14-10-9-13-29(25)30)34(36(41)38-27-11-7-6-8-12-27)26-21-31(42-2)35(44-4)32(22-26)43-3/h9-10,13-16,18-19,21-23,27,34,37H,5-8,11-12,17,20H2,1-4H3,(H,38,41)
InChIKeyUFVGTNQNUJEFTN-UHFFFAOYSA-N
MW597.76 g/mol
LogP6.91
Rot. Bonds12

About N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-ethylphenyl)-3-(1H-indol-3-yl)propanamide

N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-ethylphenyl)-3-(1H-indol-3-yl)propanamide (PubChem CID 3191893) has the molecular formula C36H43N3O5 and a molecular weight of 597.76 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-ethylphenyl)-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-ethylphenyl)-3-(1H-indol-3-yl)propanamide
PubChem CID3191893
Molecular FormulaC36H43N3O5
Molecular Weight597.76 g/mol
Exact Mass597.32
IUPAC NameN-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-ethylphenyl)-3-(1H-indol-3-yl)propanamide
SMILESCCc1ccc(N(C(=O)CCc2c[nH]c3ccccc23)C(C(=O)NC2CCCCC2)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C36H43N3O5/c1-5-24-15-18-28(19-16-24)39(33(40)20-17-25-23-37-30-14-10-9-13-29(25)30)34(36(41)38-27-11-7-6-8-12-27)26-21-31(42-2)35(44-4)32(22-26)43-3/h9-10,13-16,18-19,21-23,27,34,37H,5-8,11-12,17,20H2,1-4H3,(H,38,41)
InChIKeyUFVGTNQNUJEFTN-UHFFFAOYSA-N
XLogP6.91
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-3-(1H-indol-3-yl)propanamide
CID 98099113
N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)-N-(3-methylphenyl)propanamide
CID 3191835
N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 98099116
(2S)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]anilino)acetamide
CID 40785913
(2S)-N-cyclohexyl-2-(4-ethyl-N-[2-(1H-indol-3-yl)acetyl]anilino)-2-pyridin-4-ylacetamide
CID 25309103
N-cyclohexyl-2-(4-hydroxy-3-methoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]-4-propan-2-ylanilino)acetamide
CID 122437270
(2S)-N-cyclohexyl-2-(4-ethyl-N-[2-(1H-indol-3-yl)acetyl]anilino)-2-pyridin-3-ylacetamide
CID 25309220
(2R)-N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 98097670
ethyl 3-[[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate
CID 98097578
(2S)-N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-methoxyphenyl)acetamide
CID 98097673
(2R)-N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-3,4-dimethoxyanilino)-2-(3-methoxyphenyl)acetamide
CID 98097675
N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-3-methoxyanilino)-2-(3-methoxyphenyl)acetamide
CID 3190799

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-ethylphenyl)-3-(1H-indol-3-yl)propanamide?
The IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-ethylphenyl)-3-(1H-indol-3-yl)propanamide (CID 3191893) is N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-ethylphenyl)-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-ethylphenyl)-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-ethylphenyl)-3-(1H-indol-3-yl)propanamide is CCc1ccc(N(C(=O)CCc2c[nH]c3ccccc23)C(C(=O)NC2CCCCC2)c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-ethylphenyl)-3-(1H-indol-3-yl)propanamide?
The InChIKey is UFVGTNQNUJEFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O5/c1-5-24-15-18-28(19-16-24)39(33(40)20-17-25-23-37-30-14-10-9-13-29(25)30)34(36(41)38-27-11-7-6-8-12-27)26-21-31(42-2)35(44-4)32(22-26)43-3/h9-10,13-16,18-19,21-23,27,34,37H,5-8,11-12,17,20H2,1-4H3,(H,38,41).
What are the key properties of N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-ethylphenyl)-3-(1H-indol-3-yl)propanamide?
N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-ethylphenyl)-3-(1H-indol-3-yl)propanamide has a molecular weight of 597.76 g/mol, XLogP of 6.91, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-ethylphenyl)-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 3191893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).