(2S)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]anilino)acetamide

C32H35N3O4 — CID 40785913

IUPAC(2S)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]anilino)acetamide
SMILESCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccccc2)cc1OC
InChIInChI=1S/C32H35N3O4/c1-38-28-18-17-22(19-29(28)39-2)31(32(37)34-24-11-5-3-6-12-24)35(25-13-7-4-8-14-25)30(36)20-23-21-33-27-16-10-9-15-26(23)27/h4,7-10,13-19,21,24,31,33H,3,5-6,11-12,20H2,1-2H3,(H,34,37)/t31-/m0/s1
InChIKeyYHYAJPHULSOQRA-HKBQPEDESA-N
MW525.65 g/mol
LogP5.95
Rot. Bonds9

About (2S)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]anilino)acetamide

(2S)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]anilino)acetamide (PubChem CID 40785913) has the molecular formula C32H35N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]anilino)acetamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]anilino)acetamide
PubChem CID40785913
Molecular FormulaC32H35N3O4
Molecular Weight525.65 g/mol
Exact Mass525.26
IUPAC Name(2S)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]anilino)acetamide
SMILESCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccccc2)cc1OC
InChIInChI=1S/C32H35N3O4/c1-38-28-18-17-22(19-29(28)39-2)31(32(37)34-24-11-5-3-6-12-24)35(25-13-7-4-8-14-25)30(36)20-23-21-33-27-16-10-9-15-26(23)27/h4,7-10,13-19,21,24,31,33H,3,5-6,11-12,20H2,1-2H3,(H,34,37)/t31-/m0/s1
InChIKeyYHYAJPHULSOQRA-HKBQPEDESA-N
XLogP5.95
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
N-cyclohexyl-2-(4-hydroxy-3-methoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]-4-propan-2-ylanilino)acetamide
CID 122437270
(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
N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-3,4-dimethoxyanilino)-2-(4-methoxy-2,3-dimethylphenyl)acetamide
CID 122607442
(2S)-2-[(2-chlorophenyl)methyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 98097598
N-cyclohexyl-2-(2-fluorophenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]-3,4-dimethoxyanilino)acetamide
CID 3190879
(2S)-2-(3-acetyl-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 98097507
N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide
CID 3190776
(2R)-N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-2-methoxyanilino)-2-(3-methoxyphenyl)acetamide
CID 25309029
N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-3-(1H-indol-3-yl)propanamide
CID 98099113

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]anilino)acetamide?
The IUPAC name of (2S)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]anilino)acetamide (CID 40785913) is (2S)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]anilino)acetamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]anilino)acetamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]anilino)acetamide is COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccccc2)cc1OC.
What is the InChIKey of (2S)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]anilino)acetamide?
The InChIKey is YHYAJPHULSOQRA-HKBQPEDESA-N. The full InChI is InChI=1S/C32H35N3O4/c1-38-28-18-17-22(19-29(28)39-2)31(32(37)34-24-11-5-3-6-12-24)35(25-13-7-4-8-14-25)30(36)20-23-21-33-27-16-10-9-15-26(23)27/h4,7-10,13-19,21,24,31,33H,3,5-6,11-12,20H2,1-2H3,(H,34,37)/t31-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]anilino)acetamide?
(2S)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]anilino)acetamide has a molecular weight of 525.65 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]anilino)acetamide is sourced from PubChem (CID 40785913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).