(3-chlorophenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate

C25H21ClN2O3 — CID 10477952

IUPAC(3-chlorophenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C25H21ClN2O3/c26-20-10-6-7-17(13-20)16-31-25(30)23(28-24(29)18-8-2-1-3-9-18)14-19-15-27-22-12-5-4-11-21(19)22/h1-13,15,23,27H,14,16H2,(H,28,29)/t23-/m0/s1
InChIKeyCMVKWSMUPSXKPB-QHCPKHFHSA-N
MW432.91 g/mol
LogP4.91
Rot. Bonds7

About (3-chlorophenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate

(3-chlorophenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate (PubChem CID 10477952) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is (3-chlorophenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
PubChem CID10477952
Molecular FormulaC25H21ClN2O3
Molecular Weight432.91 g/mol
Exact Mass432.12
IUPAC Name(3-chlorophenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C25H21ClN2O3/c26-20-10-6-7-17(13-20)16-31-25(30)23(28-24(29)18-8-2-1-3-9-18)14-19-15-27-22-12-5-4-11-21(19)22/h1-13,15,23,27H,14,16H2,(H,28,29)/t23-/m0/s1
InChIKeyCMVKWSMUPSXKPB-QHCPKHFHSA-N
XLogP4.91
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate?
The IUPAC name of (3-chlorophenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate (CID 10477952) is (3-chlorophenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for (3-chlorophenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for (3-chlorophenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate is O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cccc(Cl)c1)c1ccccc1.
What is the InChIKey of (3-chlorophenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate?
The InChIKey is CMVKWSMUPSXKPB-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c26-20-10-6-7-17(13-20)16-31-25(30)23(28-24(29)18-8-2-1-3-9-18)14-19-15-27-22-12-5-4-11-21(19)22/h1-13,15,23,27H,14,16H2,(H,28,29)/t23-/m0/s1.
What are the key properties of (3-chlorophenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate?
(3-chlorophenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate has a molecular weight of 432.91 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 10477952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).