chloro (2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoate

C19H19ClN2O3 — CID 68812855

IUPACchloro (2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoate
SMILESCOc1cccc(Cn2cc(C[C@H](N)C(=O)OCl)c3ccccc32)c1
InChIInChI=1S/C19H19ClN2O3/c1-24-15-6-4-5-13(9-15)11-22-12-14(10-17(21)19(23)25-20)16-7-2-3-8-18(16)22/h2-9,12,17H,10-11,21H2,1H3/t17-/m0/s1
InChIKeyISLGCFULVIQIMI-KRWDZBQOSA-N
MW358.83 g/mol
LogP3.27
Rot. Bonds6

About chloro (2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoate

chloro (2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoate (PubChem CID 68812855) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is chloro (2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoate.

Molecular Properties

Compound Namechloro (2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoate
PubChem CID68812855
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Namechloro (2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoate
SMILESCOc1cccc(Cn2cc(C[C@H](N)C(=O)OCl)c3ccccc32)c1
InChIInChI=1S/C19H19ClN2O3/c1-24-15-6-4-5-13(9-15)11-22-12-14(10-17(21)19(23)25-20)16-7-2-3-8-18(16)22/h2-9,12,17H,10-11,21H2,1H3/t17-/m0/s1
InChIKeyISLGCFULVIQIMI-KRWDZBQOSA-N
XLogP3.27
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid
CID 91073519
2-[1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid
CID 43825861
methyl 2-amino-3-(1-benzylindol-3-yl)propanoate
CID 14659443
N-[(3-methoxyphenyl)methyl]-4-[1-[(3-methylphenyl)methyl]indol-3-yl]butanamide
CID 164781427
1-(1-benzylindol-3-yl)propan-2-amine
CID 3137663
4-[1-[(3-fluorophenyl)methyl]indol-3-yl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 154688026
3-(2-iodophenyl)-1-[(3-methoxyphenyl)methyl]indole
CID 11328100
(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid
CID 11562816
2-[3-[[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methyl]indol-1-yl]acetamide
CID 46967219
methyl 2-(1-benzyl-5-methoxyindol-3-yl)acetate
CID 10859841
benzyl 2-(1-benzyl-5-methoxyindol-3-yl)acetate
CID 10667803
2-[5-methoxy-1-[[3-(trifluoromethoxy)phenyl]methyl]indol-3-yl]acetic acid
CID 67243201

Frequently Asked Questions

What is the IUPAC name of chloro (2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoate?
The IUPAC name of chloro (2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoate (CID 68812855) is chloro (2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoate.
What is the SMILES notation for chloro (2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoate?
The canonical SMILES for chloro (2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoate is COc1cccc(Cn2cc(C[C@H](N)C(=O)OCl)c3ccccc32)c1.
What is the InChIKey of chloro (2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoate?
The InChIKey is ISLGCFULVIQIMI-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c1-24-15-6-4-5-13(9-15)11-22-12-14(10-17(21)19(23)25-20)16-7-2-3-8-18(16)22/h2-9,12,17H,10-11,21H2,1H3/t17-/m0/s1.
What are the key properties of chloro (2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoate?
chloro (2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoate has a molecular weight of 358.83 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloro (2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoate is sourced from PubChem (CID 68812855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).