4-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]benzoic acid

C19H18N2O3 — CID 71900120

IUPAC4-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]benzoic acid
SMILESO=C(Cc1c[nH]c2ccccc12)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H18N2O3/c22-18(11-15-12-21-17-4-2-1-3-16(15)17)20-10-9-13-5-7-14(8-6-13)19(23)24/h1-8,12,21H,9-11H2,(H,20,22)(H,23,24)
InChIKeyOADFNXGULQOVCZ-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.77
Rot. Bonds6

About 4-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]benzoic acid

4-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]benzoic acid (PubChem CID 71900120) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]benzoic acid
PubChem CID71900120
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name4-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]benzoic acid
SMILESO=C(Cc1c[nH]c2ccccc12)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H18N2O3/c22-18(11-15-12-21-17-4-2-1-3-16(15)17)20-10-9-13-5-7-14(8-6-13)19(23)24/h1-8,12,21H,9-11H2,(H,20,22)(H,23,24)
InChIKeyOADFNXGULQOVCZ-UHFFFAOYSA-N
XLogP2.77
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(4-hydroxyphenyl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 7097288
N-[2-(4-chlorophenyl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 2114473
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(1H-indol-3-yl)acetamide
CID 17412889
2-[2-(1H-indol-3-yl)ethylamino]-N-(2-phenylethyl)acetamide
CID 108999978
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 18117801
N-[2-(4-fluorophenyl)ethyl]-2-[2-(1H-indol-3-yl)ethylamino]acetamide
CID 109000531
1-N,4-N-bis[2-(1H-indol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 42988811
N-[2-(1H-indol-3-yl)ethyl]-2-naphthalen-1-ylacetamide
CID 20969018
N-[2-(4-chlorophenyl)ethyl]-4-(1H-indol-3-yl)butanamide
CID 4796028
4-(1H-indol-3-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 24544360
hydroxylamine;6-[[2-(1H-indol-3-yl)acetyl]amino]hexanoic acid
CID 70007907
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 10664257

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]benzoic acid (CID 71900120) is 4-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]benzoic acid is O=C(Cc1c[nH]c2ccccc12)NCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]benzoic acid?
The InChIKey is OADFNXGULQOVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c22-18(11-15-12-21-17-4-2-1-3-16(15)17)20-10-9-13-5-7-14(8-6-13)19(23)24/h1-8,12,21H,9-11H2,(H,20,22)(H,23,24).
What are the key properties of 4-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]benzoic acid?
4-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]benzoic acid has a molecular weight of 322.36 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(1H-indol-3-yl)acetyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 71900120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).