ethyl 3-[[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate

C35H39N3O6 — CID 98097578

IUPACethyl 3-[[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(N(C(=O)Cc2c[nH]c3ccccc23)[C@H](C(=O)NC2CCCCC2)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C35H39N3O6/c1-4-44-35(41)24-11-10-14-27(19-24)38(32(39)21-25-22-36-29-16-9-8-15-28(25)29)33(34(40)37-26-12-6-5-7-13-26)23-17-18-30(42-2)31(20-23)43-3/h8-11,14-20,22,26,33,36H,4-7,12-13,21H2,1-3H3,(H,37,40)/t33-/m0/s1
InChIKeyBPZQLVFXQXGDHP-XIFFEERXSA-N
MW597.71 g/mol
LogP6.13
Rot. Bonds11

About ethyl 3-[[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate

ethyl 3-[[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate (PubChem CID 98097578) has the molecular formula C35H39N3O6 and a molecular weight of 597.71 g/mol. Its IUPAC name is ethyl 3-[[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate
PubChem CID98097578
Molecular FormulaC35H39N3O6
Molecular Weight597.71 g/mol
Exact Mass597.28
IUPAC Nameethyl 3-[[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(N(C(=O)Cc2c[nH]c3ccccc23)[C@H](C(=O)NC2CCCCC2)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C35H39N3O6/c1-4-44-35(41)24-11-10-14-27(19-24)38(32(39)21-25-22-36-29-16-9-8-15-28(25)29)33(34(40)37-26-12-6-5-7-13-26)23-17-18-30(42-2)31(20-23)43-3/h8-11,14-20,22,26,33,36H,4-7,12-13,21H2,1-3H3,(H,37,40)/t33-/m0/s1
InChIKeyBPZQLVFXQXGDHP-XIFFEERXSA-N
XLogP6.13
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.71
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]anilino)acetamide
CID 40785913
(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
(2S)-2-(3-acetyl-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 98097507
N-cyclohexyl-2-(4-hydroxy-3-methoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]-4-propan-2-ylanilino)acetamide
CID 122437270
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
N-cyclohexyl-2-(2-fluorophenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]-3,4-dimethoxyanilino)acetamide
CID 3190879
N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)-N-(3-methylphenyl)propanamide
CID 3191835
(2S)-2-[(2-chlorophenyl)methyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 98097598
(2R)-N-cyclohexyl-2-(N-[2-(1H-indol-3-yl)acetyl]-2-methoxyanilino)-2-(3-methoxyphenyl)acetamide
CID 25309029
N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide
CID 3190776

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate (CID 98097578) is ethyl 3-[[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate is CCOC(=O)c1cccc(N(C(=O)Cc2c[nH]c3ccccc23)[C@H](C(=O)NC2CCCCC2)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of ethyl 3-[[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate?
The InChIKey is BPZQLVFXQXGDHP-XIFFEERXSA-N. The full InChI is InChI=1S/C35H39N3O6/c1-4-44-35(41)24-11-10-14-27(19-24)38(32(39)21-25-22-36-29-16-9-8-15-28(25)29)33(34(40)37-26-12-6-5-7-13-26)23-17-18-30(42-2)31(20-23)43-3/h8-11,14-20,22,26,33,36H,4-7,12-13,21H2,1-3H3,(H,37,40)/t33-/m0/s1.
What are the key properties of ethyl 3-[[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate?
ethyl 3-[[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate has a molecular weight of 597.71 g/mol, XLogP of 6.13, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-[2-(1H-indol-3-yl)acetyl]amino]benzoate is sourced from PubChem (CID 98097578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).