5-cyclopropyl-2-[[3-methyl-1-(2-methylpropyl)indol-5-yl]methyl]pyridine-3-carboxylic acid;1-[5-cyclopropyl-2-[[3-methyl-1-(2-methylpropyl)indol-5-yl]methyl]-3-pyridinyl]ethanone

C47H54N4O3 — CID 158581036

IUPAC5-cyclopropyl-2-[[3-methyl-1-(2-methylpropyl)indol-5-yl]methyl]pyridine-3-carboxylic acid;1-[5-cyclopropyl-2-[[3-methyl-1-(2-methylpropyl)indol-5-yl]methyl]-3-pyridinyl]ethanone
SMILESCC(=O)c1cc(C2CC2)cnc1Cc1ccc2c(c1)c(C)cn2CC(C)C.Cc1cn(CC(C)C)c2ccc(Cc3ncc(C4CC4)cc3C(=O)O)cc12
InChIInChI=1S/C24H28N2O.C23H26N2O2/c1-15(2)13-26-14-16(3)21-9-18(5-8-24(21)26)10-23-22(17(4)27)11-20(12-25-23)19-6-7-19;1-14(2)12-25-13-15(3)19-8-16(4-7-22(19)25)9-21-20(23(26)27)10-18(11-24-21)17-5-6-17/h5,8-9,11-12,14-15,19H,6-7,10,13H2,1-4H3;4,7-8,10-11,13-14,17H,5-6,9,12H2,1-3H3,(H,26,27)
InChIKeyHTGHHFGIFYVZLD-UHFFFAOYSA-N
MW722.97 g/mol
LogP10.84
Rot. Bonds12

About 5-cyclopropyl-2-[[3-methyl-1-(2-methylpropyl)indol-5-yl]methyl]pyridine-3-carboxylic acid;1-[5-cyclopropyl-2-[[3-methyl-1-(2-methylpropyl)indol-5-yl]methyl]-3-pyridinyl]ethanone

5-cyclopropyl-2-[[3-methyl-1-(2-methylpropyl)indol-5-yl]methyl]pyridine-3-carboxylic acid;1-[5-cyclopropyl-2-[[3-methyl-1-(2-methylpropyl)indol-5-yl]methyl]-3-pyridinyl]ethanone (PubChem CID 158581036) has the molecular formula C47H54N4O3 and a molecular weight of 722.97 g/mol. Its IUPAC name is 5-cyclopropyl-2-[[3-methyl-1-(2-methylpropyl)indol-5-yl]methyl]pyridine-3-carboxylic acid;1-[5-cyclopropyl-2-[[3-methyl-1-(2-methylpropyl)indol-5-yl]methyl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name5-cyclopropyl-2-[[3-methyl-1-(2-methylpropyl)indol-5-yl]methyl]pyridine-3-carboxylic acid;1-[5-cyclopropyl-2-[[3-methyl-1-(2-methylpropyl)indol-5-yl]methyl]-3-pyridinyl]ethanone
PubChem CID158581036
Molecular FormulaC47H54N4O3
Molecular Weight722.97 g/mol
Exact Mass722.42
IUPAC Name5-cyclopropyl-2-[[3-methyl-1-(2-methylpropyl)indol-5-yl]methyl]pyridine-3-carboxylic acid;1-[5-cyclopropyl-2-[[3-methyl-1-(2-methylpropyl)indol-5-yl]methyl]-3-pyridinyl]ethanone
SMILESCC(=O)c1cc(C2CC2)cnc1Cc1ccc2c(c1)c(C)cn2CC(C)C.Cc1cn(CC(C)C)c2ccc(Cc3ncc(C4CC4)cc3C(=O)O)cc12
InChIInChI=1S/C24H28N2O.C23H26N2O2/c1-15(2)13-26-14-16(3)21-9-18(5-8-24(21)26)10-23-22(17(4)27)11-20(12-25-23)19-6-7-19;1-14(2)12-25-13-15(3)19-8-16(4-7-22(19)25)9-21-20(23(26)27)10-18(11-24-21)17-5-6-17/h5,8-9,11-12,14-15,19H,6-7,10,13H2,1-4H3;4,7-8,10-11,13-14,17H,5-6,9,12H2,1-3H3,(H,26,27)
InChIKeyHTGHHFGIFYVZLD-UHFFFAOYSA-N
XLogP10.84
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.97
LogP ≤ 510.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-cyclopropyl-2-[[3-methyl-1-(2-methylpropyl)indol-5-yl]methyl]pyridine-3-carboxylic acid;1-[5-cyclopropyl-2-[[3-methyl-1-(2-methylpropyl)indol-5-yl]methyl]-3-pyridinyl]ethanone with MolForge

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Related Compounds

4-{4-[1-(2-ethoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}benzoic acid
CID 9822631
3-[4-(1-Butyl-1H-indol-3-yl)-piperidin-1-ylmethyl]-benzoic acid
CID 44392599
1-cyclohexyl-3-methyl-2-(pyridin-2-yl)-1H-indole-5-carboxylic acid
CID 44416835
3-[[6-[1-[(4-Fluorophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 56589588
3-[[6-[1-[(3-Carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682141
3-[[6-[1-[(3-Carbamoylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682144
3-[[5-[1-[(3-Carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682145
3-[[6-[1-[[4-(Trifluoromethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682149
3-[[6-(1-Methylindol-6-yl)indol-1-yl]methyl]benzoic acid
CID 90682167
4-[8-[(7-Methyl-1-propan-2-ylindol-3-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid
CID 145980226
3-[[6-[1-[[3-[(2-Methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 145998741
3-[[6-[1-[[1-[(2-Methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 155524249

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[[3-methyl-1-(2-methylpropyl)indol-5-yl]methyl]pyridine-3-carboxylic acid;1-[5-cyclopropyl-2-[[3-methyl-1-(2-methylpropyl)indol-5-yl]methyl]-3-pyridinyl]ethanone?
The IUPAC name of 5-cyclopropyl-2-[[3-methyl-1-(2-methylpropyl)indol-5-yl]methyl]pyridine-3-carboxylic acid;1-[5-cyclopropyl-2-[[3-methyl-1-(2-methylpropyl)indol-5-yl]methyl]-3-pyridinyl]ethanone (CID 158581036) is 5-cyclopropyl-2-[[3-methyl-1-(2-methylpropyl)indol-5-yl]methyl]pyridine-3-carboxylic acid;1-[5-cyclopropyl-2-[[3-methyl-1-(2-methylpropyl)indol-5-yl]methyl]-3-pyridinyl]ethanone.
What is the SMILES notation for 5-cyclopropyl-2-[[3-methyl-1-(2-methylpropyl)indol-5-yl]methyl]pyridine-3-carboxylic acid;1-[5-cyclopropyl-2-[[3-methyl-1-(2-methylpropyl)indol-5-yl]methyl]-3-pyridinyl]ethanone?
The canonical SMILES for 5-cyclopropyl-2-[[3-methyl-1-(2-methylpropyl)indol-5-yl]methyl]pyridine-3-carboxylic acid;1-[5-cyclopropyl-2-[[3-methyl-1-(2-methylpropyl)indol-5-yl]methyl]-3-pyridinyl]ethanone is CC(=O)c1cc(C2CC2)cnc1Cc1ccc2c(c1)c(C)cn2CC(C)C.Cc1cn(CC(C)C)c2ccc(Cc3ncc(C4CC4)cc3C(=O)O)cc12.
What is the InChIKey of 5-cyclopropyl-2-[[3-methyl-1-(2-methylpropyl)indol-5-yl]methyl]pyridine-3-carboxylic acid;1-[5-cyclopropyl-2-[[3-methyl-1-(2-methylpropyl)indol-5-yl]methyl]-3-pyridinyl]ethanone?
The InChIKey is HTGHHFGIFYVZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O.C23H26N2O2/c1-15(2)13-26-14-16(3)21-9-18(5-8-24(21)26)10-23-22(17(4)27)11-20(12-25-23)19-6-7-19;1-14(2)12-25-13-15(3)19-8-16(4-7-22(19)25)9-21-20(23(26)27)10-18(11-24-21)17-5-6-17/h5,8-9,11-12,14-15,19H,6-7,10,13H2,1-4H3;4,7-8,10-11,13-14,17H,5-6,9,12H2,1-3H3,(H,26,27).
What are the key properties of 5-cyclopropyl-2-[[3-methyl-1-(2-methylpropyl)indol-5-yl]methyl]pyridine-3-carboxylic acid;1-[5-cyclopropyl-2-[[3-methyl-1-(2-methylpropyl)indol-5-yl]methyl]-3-pyridinyl]ethanone?
5-cyclopropyl-2-[[3-methyl-1-(2-methylpropyl)indol-5-yl]methyl]pyridine-3-carboxylic acid;1-[5-cyclopropyl-2-[[3-methyl-1-(2-methylpropyl)indol-5-yl]methyl]-3-pyridinyl]ethanone has a molecular weight of 722.97 g/mol, XLogP of 10.84, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[[3-methyl-1-(2-methylpropyl)indol-5-yl]methyl]pyridine-3-carboxylic acid;1-[5-cyclopropyl-2-[[3-methyl-1-(2-methylpropyl)indol-5-yl]methyl]-3-pyridinyl]ethanone is sourced from PubChem (CID 158581036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).