5-[(3-ethoxy-3-oxopropyl)-propylamino]-1H-indole-2-carboxylic acid

C17H22N2O4 — CID 83972164

IUPAC5-[(3-ethoxy-3-oxopropyl)-propylamino]-1H-indole-2-carboxylic acid
SMILESCCCN(CCC(=O)OCC)c1ccc2[nH]c(C(=O)O)cc2c1
InChIInChI=1S/C17H22N2O4/c1-3-8-19(9-7-16(20)23-4-2)13-5-6-14-12(10-13)11-15(18-14)17(21)22/h5-6,10-11,18H,3-4,7-9H2,1-2H3,(H,21,22)
InChIKeyCGVPXMKJOHYANA-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.04
Rot. Bonds8

About 5-[(3-ethoxy-3-oxopropyl)-propylamino]-1H-indole-2-carboxylic acid

5-[(3-ethoxy-3-oxopropyl)-propylamino]-1H-indole-2-carboxylic acid (PubChem CID 83972164) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 5-[(3-ethoxy-3-oxopropyl)-propylamino]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-ethoxy-3-oxopropyl)-propylamino]-1H-indole-2-carboxylic acid
PubChem CID83972164
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name5-[(3-ethoxy-3-oxopropyl)-propylamino]-1H-indole-2-carboxylic acid
SMILESCCCN(CCC(=O)OCC)c1ccc2[nH]c(C(=O)O)cc2c1
InChIInChI=1S/C17H22N2O4/c1-3-8-19(9-7-16(20)23-4-2)13-5-6-14-12(10-13)11-15(18-14)17(21)22/h5-6,10-11,18H,3-4,7-9H2,1-2H3,(H,21,22)
InChIKeyCGVPXMKJOHYANA-UHFFFAOYSA-N
XLogP3.04
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(N-(3-ethoxy-3-oxopropyl)-4-ethylanilino)propanoate
CID 102182276
2-(3,4-dibromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
CID 23053150
2-(N-(3-ethoxy-3-oxopropyl)-3,4-dimethylanilino)acetic acid
CID 23053111
ethyl 5-[bis(trifluoromethylsulfonyl)amino]-1H-indole-2-carboxylate
CID 18185333
ethyl 4-[(5-fluoro-1H-indole-2-carbonyl)amino]butanoate
CID 37254903
2-(3-bromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
CID 23053026
ethyl 5-[methyl(phenyl)carbamoyl]-1H-indole-2-carboxylate
CID 31853659
ethyl 2-[(5-amino-1H-indole-2-carbonyl)-methylamino]acetate
CID 63118284
5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylic acid
CID 155170345
2-[(5-fluoro-1H-indole-2-carbonyl)-propylamino]acetic acid
CID 119205230
2-(3-chloro-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
CID 23052891
2-(3,4,5-tribromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
CID 23052904

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxy-3-oxopropyl)-propylamino]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[(3-ethoxy-3-oxopropyl)-propylamino]-1H-indole-2-carboxylic acid (CID 83972164) is 5-[(3-ethoxy-3-oxopropyl)-propylamino]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[(3-ethoxy-3-oxopropyl)-propylamino]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[(3-ethoxy-3-oxopropyl)-propylamino]-1H-indole-2-carboxylic acid is CCCN(CCC(=O)OCC)c1ccc2[nH]c(C(=O)O)cc2c1.
What is the InChIKey of 5-[(3-ethoxy-3-oxopropyl)-propylamino]-1H-indole-2-carboxylic acid?
The InChIKey is CGVPXMKJOHYANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-3-8-19(9-7-16(20)23-4-2)13-5-6-14-12(10-13)11-15(18-14)17(21)22/h5-6,10-11,18H,3-4,7-9H2,1-2H3,(H,21,22).
What are the key properties of 5-[(3-ethoxy-3-oxopropyl)-propylamino]-1H-indole-2-carboxylic acid?
5-[(3-ethoxy-3-oxopropyl)-propylamino]-1H-indole-2-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxy-3-oxopropyl)-propylamino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 83972164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).