3-cyclohexyl-1-[2-(dimethylamino)prop-2-enyl]-2-phenylpyrrolo[3,2-b]pyridine-6-carboxylic acid

C25H29N3O2 — CID 89345310

IUPAC3-cyclohexyl-1-[2-(dimethylamino)prop-2-enyl]-2-phenylpyrrolo[3,2-b]pyridine-6-carboxylic acid
SMILESC=C(Cn1c(-c2ccccc2)c(C2CCCCC2)c2ncc(C(=O)O)cc21)N(C)C
InChIInChI=1S/C25H29N3O2/c1-17(27(2)3)16-28-21-14-20(25(29)30)15-26-23(21)22(18-10-6-4-7-11-18)24(28)19-12-8-5-9-13-19/h5,8-9,12-15,18H,1,4,6-7,10-11,16H2,2-3H3,(H,29,30)
InChIKeyVICPLKGIVJCADB-UHFFFAOYSA-N
MW403.53 g/mol
LogP5.52
Rot. Bonds6

About 3-cyclohexyl-1-[2-(dimethylamino)prop-2-enyl]-2-phenylpyrrolo[3,2-b]pyridine-6-carboxylic acid

3-cyclohexyl-1-[2-(dimethylamino)prop-2-enyl]-2-phenylpyrrolo[3,2-b]pyridine-6-carboxylic acid (PubChem CID 89345310) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-(dimethylamino)prop-2-enyl]-2-phenylpyrrolo[3,2-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-(dimethylamino)prop-2-enyl]-2-phenylpyrrolo[3,2-b]pyridine-6-carboxylic acid
PubChem CID89345310
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name3-cyclohexyl-1-[2-(dimethylamino)prop-2-enyl]-2-phenylpyrrolo[3,2-b]pyridine-6-carboxylic acid
SMILESC=C(Cn1c(-c2ccccc2)c(C2CCCCC2)c2ncc(C(=O)O)cc21)N(C)C
InChIInChI=1S/C25H29N3O2/c1-17(27(2)3)16-28-21-14-20(25(29)30)15-26-23(21)22(18-10-6-4-7-11-18)24(28)19-12-8-5-9-13-19/h5,8-9,12-15,18H,1,4,6-7,10-11,16H2,2-3H3,(H,29,30)
InChIKeyVICPLKGIVJCADB-UHFFFAOYSA-N
XLogP5.52
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyridin-3-ylindole-6-carboxylic acid
CID 6480928
3-cyclohexyl-1-[2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid;2,2,2-trifluoroacetic acid
CID 69441952
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-hydroxyphenyl)indole-6-carboxylic acid
CID 58923454
3-cyclohexyl-1-[2-(ethenylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
CID 11211801
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-methoxyphenyl)indole-6-carboxylic acid
CID 58923491
3-cyclohexyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-2-phenylindole-6-carboxylic acid
CID 58923486
3-cyclohexyl-2-phenyl-1-(pyridin-3-ylmethyl)indole-6-carboxylic acid
CID 11178349
2-[3-(benzylamino)phenyl]-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid
CID 142999848
1-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-cyclooctyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid;ethane
CID 142999350
3-cyclohexyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid
CID 69441984
1-benzyl-3-cyclohexyl-2-phenylindole-5-carboxylic acid
CID 11774213
2-[3-cyclohexyl-6-(2-ethylsulfonylacetyl)-2-phenylindol-1-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone
CID 58923420

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-(dimethylamino)prop-2-enyl]-2-phenylpyrrolo[3,2-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-[2-(dimethylamino)prop-2-enyl]-2-phenylpyrrolo[3,2-b]pyridine-6-carboxylic acid (CID 89345310) is 3-cyclohexyl-1-[2-(dimethylamino)prop-2-enyl]-2-phenylpyrrolo[3,2-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-[2-(dimethylamino)prop-2-enyl]-2-phenylpyrrolo[3,2-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-[2-(dimethylamino)prop-2-enyl]-2-phenylpyrrolo[3,2-b]pyridine-6-carboxylic acid is C=C(Cn1c(-c2ccccc2)c(C2CCCCC2)c2ncc(C(=O)O)cc21)N(C)C.
What is the InChIKey of 3-cyclohexyl-1-[2-(dimethylamino)prop-2-enyl]-2-phenylpyrrolo[3,2-b]pyridine-6-carboxylic acid?
The InChIKey is VICPLKGIVJCADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-17(27(2)3)16-28-21-14-20(25(29)30)15-26-23(21)22(18-10-6-4-7-11-18)24(28)19-12-8-5-9-13-19/h5,8-9,12-15,18H,1,4,6-7,10-11,16H2,2-3H3,(H,29,30).
What are the key properties of 3-cyclohexyl-1-[2-(dimethylamino)prop-2-enyl]-2-phenylpyrrolo[3,2-b]pyridine-6-carboxylic acid?
3-cyclohexyl-1-[2-(dimethylamino)prop-2-enyl]-2-phenylpyrrolo[3,2-b]pyridine-6-carboxylic acid has a molecular weight of 403.53 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[2-(dimethylamino)prop-2-enyl]-2-phenylpyrrolo[3,2-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 89345310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).