(3,5-dimethylphenyl)methyl 2-(cyclohexanecarbonylamino)-3-(1H-indol-3-yl)propanoate

C27H32N2O3 — CID 19003125

IUPAC(3,5-dimethylphenyl)methyl 2-(cyclohexanecarbonylamino)-3-(1H-indol-3-yl)propanoate
SMILESCc1cc(C)cc(COC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C2CCCCC2)c1
InChIInChI=1S/C27H32N2O3/c1-18-12-19(2)14-20(13-18)17-32-27(31)25(29-26(30)21-8-4-3-5-9-21)15-22-16-28-24-11-7-6-10-23(22)24/h6-7,10-14,16,21,25,28H,3-5,8-9,15,17H2,1-2H3,(H,29,30)
InChIKeyIDGJXFDWPPCQAZ-UHFFFAOYSA-N
MW432.56 g/mol
LogP5.14
Rot. Bonds7

About (3,5-dimethylphenyl)methyl 2-(cyclohexanecarbonylamino)-3-(1H-indol-3-yl)propanoate

(3,5-dimethylphenyl)methyl 2-(cyclohexanecarbonylamino)-3-(1H-indol-3-yl)propanoate (PubChem CID 19003125) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is (3,5-dimethylphenyl)methyl 2-(cyclohexanecarbonylamino)-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name(3,5-dimethylphenyl)methyl 2-(cyclohexanecarbonylamino)-3-(1H-indol-3-yl)propanoate
PubChem CID19003125
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name(3,5-dimethylphenyl)methyl 2-(cyclohexanecarbonylamino)-3-(1H-indol-3-yl)propanoate
SMILESCc1cc(C)cc(COC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C2CCCCC2)c1
InChIInChI=1S/C27H32N2O3/c1-18-12-19(2)14-20(13-18)17-32-27(31)25(29-26(30)21-8-4-3-5-9-21)15-22-16-28-24-11-7-6-10-23(22)24/h6-7,10-14,16,21,25,28H,3-5,8-9,15,17H2,1-2H3,(H,29,30)
InChIKeyIDGJXFDWPPCQAZ-UHFFFAOYSA-N
XLogP5.14
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 18105767
(3,5-dimethylphenyl)methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 10041814
[1-[(3,5-dimethylphenyl)methoxy]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium
CID 19003130
benzyl (2S)-2-[[(2S)-2-(cyclohexanecarbonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 11082276
(3,5-dimethylphenyl)methyl 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 19003144
N-[1-(hexadecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexanecarboxamide
CID 102169897
benzyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate
CID 90665281
(2S)-2-[[(3S)-3-(cyclopentanecarbonylamino)butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 97233904
benzyl (2S)-2-[[(2R)-1-deuterio-5-oxopyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 142700196
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
methyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 45361718
methyl 2-[[2-(4-cyclohexyloxypiperidin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 86873968

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)methyl 2-(cyclohexanecarbonylamino)-3-(1H-indol-3-yl)propanoate?
The IUPAC name of (3,5-dimethylphenyl)methyl 2-(cyclohexanecarbonylamino)-3-(1H-indol-3-yl)propanoate (CID 19003125) is (3,5-dimethylphenyl)methyl 2-(cyclohexanecarbonylamino)-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for (3,5-dimethylphenyl)methyl 2-(cyclohexanecarbonylamino)-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for (3,5-dimethylphenyl)methyl 2-(cyclohexanecarbonylamino)-3-(1H-indol-3-yl)propanoate is Cc1cc(C)cc(COC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C2CCCCC2)c1.
What is the InChIKey of (3,5-dimethylphenyl)methyl 2-(cyclohexanecarbonylamino)-3-(1H-indol-3-yl)propanoate?
The InChIKey is IDGJXFDWPPCQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-18-12-19(2)14-20(13-18)17-32-27(31)25(29-26(30)21-8-4-3-5-9-21)15-22-16-28-24-11-7-6-10-23(22)24/h6-7,10-14,16,21,25,28H,3-5,8-9,15,17H2,1-2H3,(H,29,30).
What are the key properties of (3,5-dimethylphenyl)methyl 2-(cyclohexanecarbonylamino)-3-(1H-indol-3-yl)propanoate?
(3,5-dimethylphenyl)methyl 2-(cyclohexanecarbonylamino)-3-(1H-indol-3-yl)propanoate has a molecular weight of 432.56 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)methyl 2-(cyclohexanecarbonylamino)-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 19003125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).