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

C27H26N2O3 — CID 10071124

IUPAC(3,5-dimethylphenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
SMILESCc1cc(C)cc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1
InChIInChI=1S/C27H26N2O3/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/h3-14,16,25,28H,15,17H2,1-2H3,(H,29,30)/t25-/m0/s1
InChIKeyBKFSYSKVGGJRTB-VWLOTQADSA-N
MW426.52 g/mol
LogP4.87
Rot. Bonds7

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

(3,5-dimethylphenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate (PubChem CID 10071124) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is (3,5-dimethylphenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name(3,5-dimethylphenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
PubChem CID10071124
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name(3,5-dimethylphenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
SMILESCc1cc(C)cc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1
InChIInChI=1S/C27H26N2O3/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/h3-14,16,25,28H,15,17H2,1-2H3,(H,29,30)/t25-/m0/s1
InChIKeyBKFSYSKVGGJRTB-VWLOTQADSA-N
XLogP4.87
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl Beta-Carboline-3-Carboxylate
CID 105078
Methyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 107704
Carmoxirole
CID 57364
methyl 1H-indole-5-carboxylate
CID 2737635
Propyl beta-carboline-3-carboxylate
CID 123662
Indocate
CID 65776
L-732,138
CID 132837
methyl 1H-indole-4-carboxylate
CID 2733668
1,1-Dimethylethyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 124514
SB 203186
CID 3272300
Irl-2500
CID 5311192
Nbbcc
CID 128618

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate?
The IUPAC name of (3,5-dimethylphenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate (CID 10071124) is (3,5-dimethylphenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for (3,5-dimethylphenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for (3,5-dimethylphenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate is Cc1cc(C)cc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1.
What is the InChIKey of (3,5-dimethylphenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate?
The InChIKey is BKFSYSKVGGJRTB-VWLOTQADSA-N. The full InChI is InChI=1S/C27H26N2O3/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/h3-14,16,25,28H,15,17H2,1-2H3,(H,29,30)/t25-/m0/s1.
What are the key properties of (3,5-dimethylphenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate?
(3,5-dimethylphenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate has a molecular weight of 426.52 g/mol, XLogP of 4.87, 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 (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 10071124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).