[2-[benzhydryl(methyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate

C27H26N2O3 — CID 2404112

IUPAC[2-[benzhydryl(methyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
SMILESCN(C(=O)COC(=O)CCc1c[nH]c2ccccc12)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26N2O3/c1-29(27(20-10-4-2-5-11-20)21-12-6-3-7-13-21)25(30)19-32-26(31)17-16-22-18-28-24-15-9-8-14-23(22)24/h2-15,18,27-28H,16-17,19H2,1H3
InChIKeySUKWRYQWHSYEFF-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.89
Rot. Bonds8

About [2-[benzhydryl(methyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate

[2-[benzhydryl(methyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate (PubChem CID 2404112) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is [2-[benzhydryl(methyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[2-[benzhydryl(methyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
PubChem CID2404112
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name[2-[benzhydryl(methyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
SMILESCN(C(=O)COC(=O)CCc1c[nH]c2ccccc12)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26N2O3/c1-29(27(20-10-4-2-5-11-20)21-12-6-3-7-13-21)25(30)19-32-26(31)17-16-22-18-28-24-15-9-8-14-23(22)24/h2-15,18,27-28H,16-17,19H2,1H3
InChIKeySUKWRYQWHSYEFF-UHFFFAOYSA-N
XLogP4.89
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

L-Tryptophan
CID 6305
D-Tryptophan
CID 9060
Dl-Tryptophan
CID 1148
N-Acetyl-L-tryptophan
CID 700653
(2S)-2-ammonio-3-(1H-indol-3-yl)propanoate
CID 6923516
N-Acetyltryptophan
CID 2002
2-azaniumyl-3-(1H-indol-3-yl)propanoate
CID 4099458
Valyltryptophan
CID 168182
Hypaphorine
CID 442106
Golotimod
CID 6992140
Ala-Trp
CID 85362
Tryptophyltryptophan
CID 88656

Frequently Asked Questions

What is the IUPAC name of [2-[benzhydryl(methyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The IUPAC name of [2-[benzhydryl(methyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate (CID 2404112) is [2-[benzhydryl(methyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [2-[benzhydryl(methyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [2-[benzhydryl(methyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate is CN(C(=O)COC(=O)CCc1c[nH]c2ccccc12)C(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-[benzhydryl(methyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The InChIKey is SUKWRYQWHSYEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-29(27(20-10-4-2-5-11-20)21-12-6-3-7-13-21)25(30)19-32-26(31)17-16-22-18-28-24-15-9-8-14-23(22)24/h2-15,18,27-28H,16-17,19H2,1H3.
What are the key properties of [2-[benzhydryl(methyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
[2-[benzhydryl(methyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate has a molecular weight of 426.52 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzhydryl(methyl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 2404112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).