4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid

C27H27FN4O3 — CID 69228556

IUPAC4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid
SMILESCCc1cc(C(=O)O)cc2c1c(C(=O)NCc1cncc(F)c1)c(C(C)C)n2Cc1ccccn1
InChIInChI=1S/C27H27FN4O3/c1-4-18-10-19(27(34)35)11-22-23(18)24(26(33)31-13-17-9-20(28)14-29-12-17)25(16(2)3)32(22)15-21-7-5-6-8-30-21/h5-12,14,16H,4,13,15H2,1-3H3,(H,31,33)(H,34,35)
InChIKeyWGCADYFSKULCJD-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.93
Rot. Bonds8

About 4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid

4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid (PubChem CID 69228556) has the molecular formula C27H27FN4O3 and a molecular weight of 474.54 g/mol. Its IUPAC name is 4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid
PubChem CID69228556
Molecular FormulaC27H27FN4O3
Molecular Weight474.54 g/mol
Exact Mass474.21
IUPAC Name4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid
SMILESCCc1cc(C(=O)O)cc2c1c(C(=O)NCc1cncc(F)c1)c(C(C)C)n2Cc1ccccn1
InChIInChI=1S/C27H27FN4O3/c1-4-18-10-19(27(34)35)11-22-23(18)24(26(33)31-13-17-9-20(28)14-29-12-17)25(16(2)3)32(22)15-21-7-5-6-8-30-21/h5-12,14,16H,4,13,15H2,1-3H3,(H,31,33)(H,34,35)
InChIKeyWGCADYFSKULCJD-UHFFFAOYSA-N
XLogP4.93
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid with MolForge

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Related Compounds

1-Methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indole-6-carboxylic acid
CID 5327687
3-[2-(Dimethylamino)ethylcarbamoyl]pyrido[1,2-a]indole-10-carboxylic acid
CID 56589667
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(3-fluoro-phenyl)-1H-indole-6-carboxylic acid
CID 5275448
4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)cyclopropyl)benzoic acid
CID 25003075
US9682968, Example-25a (+)
CID 90466447
(S)-4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 46890659
3-Cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carboxylic acid
CID 514262
1H-Indole-6-carboxylic acid, 3-cyclohexyl-2-(2-pyridinyl)-
CID 514285
3-Cyclohexyl-1-{[methyl-(1-methyl-piperidin-3-ylmethyl)-carbamoyl]-methyl}-2-phenyl-1H-indole-6-carboxylic acid
CID 6480892
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-pyridin-3-yl-1H-indole-6-carboxylic acid
CID 6480928
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-pyridin-4-yl-1H-indole-6-carboxylic acid
CID 6480929
15-cyclohexyl-6-[2-(dimethylamino)ethyl]-7-oxo-6,7,8,9-tetrahydro-5H-indolo[2,1-a][2,6]benzodiazonine-12-carboxylic acid
CID 11540112

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid?
The IUPAC name of 4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid (CID 69228556) is 4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid.
What is the SMILES notation for 4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid?
The canonical SMILES for 4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid is CCc1cc(C(=O)O)cc2c1c(C(=O)NCc1cncc(F)c1)c(C(C)C)n2Cc1ccccn1.
What is the InChIKey of 4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid?
The InChIKey is WGCADYFSKULCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3/c1-4-18-10-19(27(34)35)11-22-23(18)24(26(33)31-13-17-9-20(28)14-29-12-17)25(16(2)3)32(22)15-21-7-5-6-8-30-21/h5-12,14,16H,4,13,15H2,1-3H3,(H,31,33)(H,34,35).
What are the key properties of 4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid?
4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid has a molecular weight of 474.54 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid is sourced from PubChem (CID 69228556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).