4-[3-[2-(1H-indol-2-yl)ethylamino]-3-oxopropyl]benzoic acid

C20H20N2O3 — CID 75516623

IUPAC4-[3-[2-(1H-indol-2-yl)ethylamino]-3-oxopropyl]benzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1)NCCc1cc2ccccc2[nH]1
InChIInChI=1S/C20H20N2O3/c23-19(10-7-14-5-8-15(9-6-14)20(24)25)21-12-11-17-13-16-3-1-2-4-18(16)22-17/h1-6,8-9,13,22H,7,10-12H2,(H,21,23)(H,24,25)
InChIKeyHDWOHGDDKAVELP-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.16
Rot. Bonds7

About 4-[3-[2-(1H-indol-2-yl)ethylamino]-3-oxopropyl]benzoic acid

4-[3-[2-(1H-indol-2-yl)ethylamino]-3-oxopropyl]benzoic acid (PubChem CID 75516623) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-[3-[2-(1H-indol-2-yl)ethylamino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-(1H-indol-2-yl)ethylamino]-3-oxopropyl]benzoic acid
PubChem CID75516623
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name4-[3-[2-(1H-indol-2-yl)ethylamino]-3-oxopropyl]benzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1)NCCc1cc2ccccc2[nH]1
InChIInChI=1S/C20H20N2O3/c23-19(10-7-14-5-8-15(9-6-14)20(24)25)21-12-11-17-13-16-3-1-2-4-18(16)22-17/h1-6,8-9,13,22H,7,10-12H2,(H,21,23)(H,24,25)
InChIKeyHDWOHGDDKAVELP-UHFFFAOYSA-N
XLogP3.16
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 10465460
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3-[2-(1H-indol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 122065768
4-[3-[(2-hydroxy-3-phenylpropyl)amino]-3-oxopropyl]benzoic acid
CID 119184094
1-[2-(1H-indol-2-yl)ethyl]-3-naphthalen-1-ylurea
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3-(2-oxo-1H-quinolin-3-yl)-N-(3-phenylpropyl)propanamide
CID 110330993
4-[2-[3-(2-methylphenyl)propanoylamino]ethyl]benzoic acid
CID 119168685
1-[2-(1H-indol-2-yl)ethyl]-3-propan-2-ylurea
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4-[2-(butanoylamino)ethyl]benzoic acid
CID 43665716
4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]benzoic acid
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1-benzoyl-N-[2-(1H-indol-2-yl)ethyl]piperidine-4-carboxamide
CID 21030345
4-[3-(ethylamino)-3-oxopropyl]benzoic acid
CID 83796764

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(1H-indol-2-yl)ethylamino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[2-(1H-indol-2-yl)ethylamino]-3-oxopropyl]benzoic acid (CID 75516623) is 4-[3-[2-(1H-indol-2-yl)ethylamino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[2-(1H-indol-2-yl)ethylamino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[2-(1H-indol-2-yl)ethylamino]-3-oxopropyl]benzoic acid is O=C(CCc1ccc(C(=O)O)cc1)NCCc1cc2ccccc2[nH]1.
What is the InChIKey of 4-[3-[2-(1H-indol-2-yl)ethylamino]-3-oxopropyl]benzoic acid?
The InChIKey is HDWOHGDDKAVELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c23-19(10-7-14-5-8-15(9-6-14)20(24)25)21-12-11-17-13-16-3-1-2-4-18(16)22-17/h1-6,8-9,13,22H,7,10-12H2,(H,21,23)(H,24,25).
What are the key properties of 4-[3-[2-(1H-indol-2-yl)ethylamino]-3-oxopropyl]benzoic acid?
4-[3-[2-(1H-indol-2-yl)ethylamino]-3-oxopropyl]benzoic acid has a molecular weight of 336.39 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(1H-indol-2-yl)ethylamino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 75516623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).