3-propanoyl-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-6-carboxylic acid

C21H22N2O3 — CID 69226157

IUPAC3-propanoyl-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-6-carboxylic acid
SMILESCCC(=O)c1c(C(C)C)n(Cc2cccnc2)c2cc(C(=O)O)ccc12
InChIInChI=1S/C21H22N2O3/c1-4-18(24)19-16-8-7-15(21(25)26)10-17(16)23(20(19)13(2)3)12-14-6-5-9-22-11-14/h5-11,13H,4,12H2,1-3H3,(H,25,26)
InChIKeyDLAZBWRIVBGBPG-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.50
Rot. Bonds6

About 3-propanoyl-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-6-carboxylic acid

3-propanoyl-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-6-carboxylic acid (PubChem CID 69226157) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-propanoyl-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name3-propanoyl-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-6-carboxylic acid
PubChem CID69226157
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name3-propanoyl-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-6-carboxylic acid
SMILESCCC(=O)c1c(C(C)C)n(Cc2cccnc2)c2cc(C(=O)O)ccc12
InChIInChI=1S/C21H22N2O3/c1-4-18(24)19-16-8-7-15(21(25)26)10-17(16)23(20(19)13(2)3)12-14-6-5-9-22-11-14/h5-11,13H,4,12H2,1-3H3,(H,25,26)
InChIKeyDLAZBWRIVBGBPG-UHFFFAOYSA-N
XLogP4.50
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-6-methoxy-2-propan-2-yl-N-(pyridin-3-ylmethyl)indole-3-carboxamide
CID 123570891
(3R)-1-[1-benzyl-3-[3-(5-fluoro-3-pyridinyl)propanoyl]-2-propan-2-ylindol-6-yl]-4-hydroxy-3-methylbutan-1-one
CID 162063091
3-[(3,4-difluorophenyl)methylcarbamoyl]-4-ethyl-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-6-carboxylic acid
CID 69228906
1-benzyl-6-chloro-2-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxylic acid
CID 44608610
4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 17221226
3-cyclohexyl-2-phenyl-1-(pyridin-3-ylmethyl)indole-6-carboxylic acid
CID 11178349
1-[1-benzyl-6-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one
CID 123903413
3-[carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 45495264
1-(2-methylpropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322894
1-[1-benzyl-6-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one
CID 123758839
1-[1-benzyl-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-ylindol-3-yl]-3-(5-fluoro-3-pyridinyl)propan-1-one
CID 158014723
7-hydroxy-2-propan-2-yl-3-(pyridin-3-ylmethyl)quinazolin-4-one
CID 67112722

Frequently Asked Questions

What is the IUPAC name of 3-propanoyl-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-6-carboxylic acid?
The IUPAC name of 3-propanoyl-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-6-carboxylic acid (CID 69226157) is 3-propanoyl-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-6-carboxylic acid.
What is the SMILES notation for 3-propanoyl-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-6-carboxylic acid?
The canonical SMILES for 3-propanoyl-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-6-carboxylic acid is CCC(=O)c1c(C(C)C)n(Cc2cccnc2)c2cc(C(=O)O)ccc12.
What is the InChIKey of 3-propanoyl-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-6-carboxylic acid?
The InChIKey is DLAZBWRIVBGBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-4-18(24)19-16-8-7-15(21(25)26)10-17(16)23(20(19)13(2)3)12-14-6-5-9-22-11-14/h5-11,13H,4,12H2,1-3H3,(H,25,26).
What are the key properties of 3-propanoyl-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-6-carboxylic acid?
3-propanoyl-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-6-carboxylic acid has a molecular weight of 350.42 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propanoyl-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-6-carboxylic acid is sourced from PubChem (CID 69226157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).