5-[4-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-4-oxobutyl]-1H-indole-2-carboxylic acid

C23H21NO5 — CID 90913435

IUPAC5-[4-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-4-oxobutyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(CCCC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2[nH]1
InChIInChI=1S/C23H21NO5/c25-21(23(8-9-23)16-5-7-19-20(12-16)29-13-28-19)3-1-2-14-4-6-17-15(10-14)11-18(24-17)22(26)27/h4-7,10-12,24H,1-3,8-9,13H2,(H,26,27)
InChIKeyJBUXQENWGSVTLD-UHFFFAOYSA-N
MW391.42 g/mol
LogP4.22
Rot. Bonds7

About 5-[4-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-4-oxobutyl]-1H-indole-2-carboxylic acid

5-[4-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-4-oxobutyl]-1H-indole-2-carboxylic acid (PubChem CID 90913435) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is 5-[4-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-4-oxobutyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-4-oxobutyl]-1H-indole-2-carboxylic acid
PubChem CID90913435
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name5-[4-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-4-oxobutyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(CCCC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2[nH]1
InChIInChI=1S/C23H21NO5/c25-21(23(8-9-23)16-5-7-19-20(12-16)29-13-28-19)3-1-2-14-4-6-17-15(10-14)11-18(24-17)22(26)27/h4-7,10-12,24H,1-3,8-9,13H2,(H,26,27)
InChIKeyJBUXQENWGSVTLD-UHFFFAOYSA-N
XLogP4.22
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]acetamide
CID 59636882
5-(1,3-benzodioxol-5-yloxy)-1H-indole-2-carboxylic acid
CID 5039380
ethyl 5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indole-2-carboxylate
CID 16752708
tert-butyl N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate
CID 59636849
1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;tert-butyl N-[2-(5-amino-1H-indol-2-yl)-2-methylpropyl]carbamate;tert-butyl N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate
CID 159921716
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-3-prop-2-enyl-1H-indol-5-yl)ethanone
CID 59636864
2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;tert-butyl N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]carbamate
CID 158336807
1-(1,3-benzodioxol-5-yl)-N-(2-cyclopropyl-1H-indol-5-yl)cyclopropane-1-carboxamide
CID 59129162
acetyl acetate;2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]acetamide;methane
CID 160848824
[2-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1H-indol-2-yl]-2-methylpropyl]carbamic acid
CID 67043946
1-(1,3-benzodioxol-5-yl)-N-[2-[dimethylamino(hydroxy)methyl]-1H-indol-5-yl]cyclopropane-1-carboxamide
CID 130193818
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-ethyl-3-(4-methoxyphenyl)phenyl]ethanone
CID 123763829

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-4-oxobutyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[4-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-4-oxobutyl]-1H-indole-2-carboxylic acid (CID 90913435) is 5-[4-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-4-oxobutyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[4-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-4-oxobutyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[4-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-4-oxobutyl]-1H-indole-2-carboxylic acid is O=C(O)c1cc2cc(CCCC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2[nH]1.
What is the InChIKey of 5-[4-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-4-oxobutyl]-1H-indole-2-carboxylic acid?
The InChIKey is JBUXQENWGSVTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5/c25-21(23(8-9-23)16-5-7-19-20(12-16)29-13-28-19)3-1-2-14-4-6-17-15(10-14)11-18(24-17)22(26)27/h4-7,10-12,24H,1-3,8-9,13H2,(H,26,27).
What are the key properties of 5-[4-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-4-oxobutyl]-1H-indole-2-carboxylic acid?
5-[4-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-4-oxobutyl]-1H-indole-2-carboxylic acid has a molecular weight of 391.42 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-4-oxobutyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 90913435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).