2-[2-(1H-indol-3-yl)ethylamino]-5-methoxycarbonylbenzoic acid

C19H18N2O4 — CID 164885941

IUPAC2-[2-(1H-indol-3-yl)ethylamino]-5-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1ccc(NCCc2c[nH]c3ccccc23)c(C(=O)O)c1
InChIInChI=1S/C19H18N2O4/c1-25-19(24)12-6-7-17(15(10-12)18(22)23)20-9-8-13-11-21-16-5-3-2-4-14(13)16/h2-7,10-11,20-21H,8-9H2,1H3,(H,22,23)
InChIKeySGTZBEQVIHRDED-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.31
Rot. Bonds6

About 2-[2-(1H-indol-3-yl)ethylamino]-5-methoxycarbonylbenzoic acid

2-[2-(1H-indol-3-yl)ethylamino]-5-methoxycarbonylbenzoic acid (PubChem CID 164885941) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-[2-(1H-indol-3-yl)ethylamino]-5-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-[2-(1H-indol-3-yl)ethylamino]-5-methoxycarbonylbenzoic acid
PubChem CID164885941
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name2-[2-(1H-indol-3-yl)ethylamino]-5-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1ccc(NCCc2c[nH]c3ccccc23)c(C(=O)O)c1
InChIInChI=1S/C19H18N2O4/c1-25-19(24)12-6-7-17(15(10-12)18(22)23)20-9-8-13-11-21-16-5-3-2-4-14(13)16/h2-7,10-11,20-21H,8-9H2,1H3,(H,22,23)
InChIKeySGTZBEQVIHRDED-UHFFFAOYSA-N
XLogP3.31
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-indol-3-yl)ethylamino]-5-methoxycarbonylbenzoic acid?
The IUPAC name of 2-[2-(1H-indol-3-yl)ethylamino]-5-methoxycarbonylbenzoic acid (CID 164885941) is 2-[2-(1H-indol-3-yl)ethylamino]-5-methoxycarbonylbenzoic acid.
What is the SMILES notation for 2-[2-(1H-indol-3-yl)ethylamino]-5-methoxycarbonylbenzoic acid?
The canonical SMILES for 2-[2-(1H-indol-3-yl)ethylamino]-5-methoxycarbonylbenzoic acid is COC(=O)c1ccc(NCCc2c[nH]c3ccccc23)c(C(=O)O)c1.
What is the InChIKey of 2-[2-(1H-indol-3-yl)ethylamino]-5-methoxycarbonylbenzoic acid?
The InChIKey is SGTZBEQVIHRDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-25-19(24)12-6-7-17(15(10-12)18(22)23)20-9-8-13-11-21-16-5-3-2-4-14(13)16/h2-7,10-11,20-21H,8-9H2,1H3,(H,22,23).
What are the key properties of 2-[2-(1H-indol-3-yl)ethylamino]-5-methoxycarbonylbenzoic acid?
2-[2-(1H-indol-3-yl)ethylamino]-5-methoxycarbonylbenzoic acid has a molecular weight of 338.36 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-indol-3-yl)ethylamino]-5-methoxycarbonylbenzoic acid is sourced from PubChem (CID 164885941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).