(2S)-2-amino-3-[7-(3-methoxyphenyl)-1H-indol-3-yl]propanoic acid

C18H18N2O3 — CID 162462308

IUPAC(2S)-2-amino-3-[7-(3-methoxyphenyl)-1H-indol-3-yl]propanoic acid
SMILESCOc1cccc(-c2cccc3c(C[C@H](N)C(=O)O)c[nH]c23)c1
InChIInChI=1S/C18H18N2O3/c1-23-13-5-2-4-11(8-13)14-6-3-7-15-12(10-20-17(14)15)9-16(19)18(21)22/h2-8,10,16,20H,9,19H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyYCWXHBZJUAIKTP-INIZCTEOSA-N
MW310.35 g/mol
LogP2.80
Rot. Bonds5

About (2S)-2-amino-3-[7-(3-methoxyphenyl)-1H-indol-3-yl]propanoic acid

(2S)-2-amino-3-[7-(3-methoxyphenyl)-1H-indol-3-yl]propanoic acid (PubChem CID 162462308) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is (2S)-2-amino-3-[7-(3-methoxyphenyl)-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[7-(3-methoxyphenyl)-1H-indol-3-yl]propanoic acid
PubChem CID162462308
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name(2S)-2-amino-3-[7-(3-methoxyphenyl)-1H-indol-3-yl]propanoic acid
SMILESCOc1cccc(-c2cccc3c(C[C@H](N)C(=O)O)c[nH]c23)c1
InChIInChI=1S/C18H18N2O3/c1-23-13-5-2-4-11(8-13)14-6-3-7-15-12(10-20-17(14)15)9-16(19)18(21)22/h2-8,10,16,20H,9,19H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyYCWXHBZJUAIKTP-INIZCTEOSA-N
XLogP2.80
TPSA88.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(7-phenyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142322
2-amino-3-(7-methoxy-1H-indol-3-yl)propanoic acid;ethane
CID 145142398
(2S)-2-amino-3-(7-phenanthren-4-yl-1H-indol-3-yl)propanoic acid
CID 162462330
(2S)-2-amino-3-[7-(1-methylpyrazol-3-yl)-1H-indol-3-yl]propanoic acid
CID 172529051
(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 175665456
(2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid
CID 122499498
2-amino-3-[4-(3-methoxyphenyl)phenyl]propanoic acid
CID 12968475
(2R)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[(7-phenyl-1H-indol-3-yl)methyl]propanoic acid
CID 138470166
(2S)-2-amino-3-(7-formyl-1H-indol-3-yl)propanoic acid
CID 102224703
2-amino-3-[5-(2-methylphenyl)-1H-indol-3-yl]propanoic acid
CID 141230754
(2S)-2-amino-3-(7-prop-2-enyl-1H-indol-3-yl)propanoic acid
CID 138470175
(2S)-2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid
CID 175346965

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[7-(3-methoxyphenyl)-1H-indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[7-(3-methoxyphenyl)-1H-indol-3-yl]propanoic acid (CID 162462308) is (2S)-2-amino-3-[7-(3-methoxyphenyl)-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[7-(3-methoxyphenyl)-1H-indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[7-(3-methoxyphenyl)-1H-indol-3-yl]propanoic acid is COc1cccc(-c2cccc3c(C[C@H](N)C(=O)O)c[nH]c23)c1.
What is the InChIKey of (2S)-2-amino-3-[7-(3-methoxyphenyl)-1H-indol-3-yl]propanoic acid?
The InChIKey is YCWXHBZJUAIKTP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-23-13-5-2-4-11(8-13)14-6-3-7-15-12(10-20-17(14)15)9-16(19)18(21)22/h2-8,10,16,20H,9,19H2,1H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-2-amino-3-[7-(3-methoxyphenyl)-1H-indol-3-yl]propanoic acid?
(2S)-2-amino-3-[7-(3-methoxyphenyl)-1H-indol-3-yl]propanoic acid has a molecular weight of 310.35 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[7-(3-methoxyphenyl)-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 162462308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).