5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylate

C49H42N4O4 — CID 161341013

IUPAC5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1Cc1cc(-c2ccccc2)c2[nH]ccc2c1.O=C(O)c1cc(C2CC2)cnc1Cc1cc(-c2ccccc2)c2[nH]ccc2c1
InChIInChI=1S/C25H22N2O2.C24H20N2O2/c1-29-25(28)22-14-20(17-7-8-17)15-27-23(22)13-16-11-19-9-10-26-24(19)21(12-16)18-5-3-2-4-6-18;27-24(28)21-13-19(16-6-7-16)14-26-22(21)12-15-10-18-8-9-25-23(18)20(11-15)17-4-2-1-3-5-17/h2-6,9-12,14-15,17,26H,7-8,13H2,1H3;1-5,8-11,13-14,16,25H,6-7,12H2,(H,27,28)
InChIKeyVMQWCVIYLPHKKH-UHFFFAOYSA-N
MW750.90 g/mol
LogP10.88
Rot. Bonds10

About 5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylate

5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylate (PubChem CID 161341013) has the molecular formula C49H42N4O4 and a molecular weight of 750.90 g/mol. Its IUPAC name is 5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylate
PubChem CID161341013
Molecular FormulaC49H42N4O4
Molecular Weight750.90 g/mol
Exact Mass750.32
IUPAC Name5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1Cc1cc(-c2ccccc2)c2[nH]ccc2c1.O=C(O)c1cc(C2CC2)cnc1Cc1cc(-c2ccccc2)c2[nH]ccc2c1
InChIInChI=1S/C25H22N2O2.C24H20N2O2/c1-29-25(28)22-14-20(17-7-8-17)15-27-23(22)13-16-11-19-9-10-26-24(19)21(12-16)18-5-3-2-4-6-18;27-24(28)21-13-19(16-6-7-16)14-26-22(21)12-15-10-18-8-9-25-23(18)20(11-15)17-4-2-1-3-5-17/h2-6,9-12,14-15,17,26H,7-8,13H2,1H3;1-5,8-11,13-14,16,25H,6-7,12H2,(H,27,28)
InChIKeyVMQWCVIYLPHKKH-UHFFFAOYSA-N
XLogP10.88
TPSA120.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.90
LogP ≤ 510.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-cyclopropyl-2-[(1-ethyl-2-phenylindol-5-yl)methyl]pyridine-3-carboxylate;methyl 5-cyclopropyl-2-[(2-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylate
CID 158383850
methyl 5-cyclopropyl-2-[[1-(2-methylpropyl)indazol-5-yl]methyl]pyridine-3-carboxylate
CID 159559582
methyl 5-cyclopropyl-2-[[1-(3-fluorophenyl)indol-5-yl]methyl]pyridine-3-carboxylate
CID 159954471
methyl 2-[(1-benzyl-6-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
CID 159890108
5-cyclopropyl-2-[(1-propan-2-ylindol-5-yl)methyl]pyridine-3-carboxylic acid
CID 157373136
5-cyclopropyl-2-[[1-(2-phenylethyl)indol-5-yl]methyl]pyridine-3-carboxylic acid;1-(2-phenylethyl)indol-5-amine
CID 162134508
5-cyclopropyl-2-[[3-(2-methoxyphenyl)-1-methylindol-5-yl]methyl]pyridine-3-carboxylic acid
CID 159437384
methyl 2-[(3-bromo-1-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;methyl 5-cyclopropyl-2-[(1-methylindol-5-yl)methyl]pyridine-3-carboxylate
CID 157054014
2-[[7-(cyclohexen-1-yl)-1-methylindol-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid
CID 158294578
5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)amino]-7-phenylindole-1-carboxylic acid
CID 151546602
5-cyclopropyl-2-[[1-(4-fluorophenyl)indol-5-yl]methyl]pyridine-3-carboxylic acid
CID 160606410
butyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
CID 160659684

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylate?
The IUPAC name of 5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylate (CID 161341013) is 5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylate.
What is the SMILES notation for 5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylate?
The canonical SMILES for 5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylate is COC(=O)c1cc(C2CC2)cnc1Cc1cc(-c2ccccc2)c2[nH]ccc2c1.O=C(O)c1cc(C2CC2)cnc1Cc1cc(-c2ccccc2)c2[nH]ccc2c1.
What is the InChIKey of 5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylate?
The InChIKey is VMQWCVIYLPHKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2.C24H20N2O2/c1-29-25(28)22-14-20(17-7-8-17)15-27-23(22)13-16-11-19-9-10-26-24(19)21(12-16)18-5-3-2-4-6-18;27-24(28)21-13-19(16-6-7-16)14-26-22(21)12-15-10-18-8-9-25-23(18)20(11-15)17-4-2-1-3-5-17/h2-6,9-12,14-15,17,26H,7-8,13H2,1H3;1-5,8-11,13-14,16,25H,6-7,12H2,(H,27,28).
What are the key properties of 5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylate?
5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylate has a molecular weight of 750.90 g/mol, XLogP of 10.88, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(7-phenyl-1H-indol-5-yl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 161341013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).