2-[(1-benzylindol-5-yl)methyl]-5-pyridin-3-ylbenzoic acid;methyl 2-[(1-benzylindol-5-yl)methyl]-5-pyridin-3-ylbenzoate

C57H46N4O4 — CID 161466478

IUPAC2-[(1-benzylindol-5-yl)methyl]-5-pyridin-3-ylbenzoic acid;methyl 2-[(1-benzylindol-5-yl)methyl]-5-pyridin-3-ylbenzoate
SMILESCOC(=O)c1cc(-c2cccnc2)ccc1Cc1ccc2c(ccn2Cc2ccccc2)c1.O=C(O)c1cc(-c2cccnc2)ccc1Cc1ccc2c(ccn2Cc2ccccc2)c1
InChIInChI=1S/C29H24N2O2.C28H22N2O2/c1-33-29(32)27-18-23(26-8-5-14-30-19-26)10-11-24(27)16-22-9-12-28-25(17-22)13-15-31(28)20-21-6-3-2-4-7-21;31-28(32)26-17-22(25-7-4-13-29-18-25)9-10-23(26)15-21-8-11-27-24(16-21)12-14-30(27)19-20-5-2-1-3-6-20/h2-15,17-19H,16,20H2,1H3;1-14,16-18H,15,19H2,(H,31,32)
InChIKeyWCMUQOMTWFVLEY-UHFFFAOYSA-N
MW851.02 g/mol
LogP12.17
Rot. Bonds12

About 2-[(1-benzylindol-5-yl)methyl]-5-pyridin-3-ylbenzoic acid;methyl 2-[(1-benzylindol-5-yl)methyl]-5-pyridin-3-ylbenzoate

2-[(1-benzylindol-5-yl)methyl]-5-pyridin-3-ylbenzoic acid;methyl 2-[(1-benzylindol-5-yl)methyl]-5-pyridin-3-ylbenzoate (PubChem CID 161466478) has the molecular formula C57H46N4O4 and a molecular weight of 851.02 g/mol. Its IUPAC name is 2-[(1-benzylindol-5-yl)methyl]-5-pyridin-3-ylbenzoic acid;methyl 2-[(1-benzylindol-5-yl)methyl]-5-pyridin-3-ylbenzoate.

Molecular Properties

Compound Name2-[(1-benzylindol-5-yl)methyl]-5-pyridin-3-ylbenzoic acid;methyl 2-[(1-benzylindol-5-yl)methyl]-5-pyridin-3-ylbenzoate
PubChem CID161466478
Molecular FormulaC57H46N4O4
Molecular Weight851.02 g/mol
Exact Mass850.35
IUPAC Name2-[(1-benzylindol-5-yl)methyl]-5-pyridin-3-ylbenzoic acid;methyl 2-[(1-benzylindol-5-yl)methyl]-5-pyridin-3-ylbenzoate
SMILESCOC(=O)c1cc(-c2cccnc2)ccc1Cc1ccc2c(ccn2Cc2ccccc2)c1.O=C(O)c1cc(-c2cccnc2)ccc1Cc1ccc2c(ccn2Cc2ccccc2)c1
InChIInChI=1S/C29H24N2O2.C28H22N2O2/c1-33-29(32)27-18-23(26-8-5-14-30-19-26)10-11-24(27)16-22-9-12-28-25(17-22)13-15-31(28)20-21-6-3-2-4-7-21;31-28(32)26-17-22(25-7-4-13-29-18-25)9-10-23(26)15-21-8-11-27-24(16-21)12-14-30(27)19-20-5-2-1-3-6-20/h2-15,17-19H,16,20H2,1H3;1-14,16-18H,15,19H2,(H,31,32)
InChIKeyWCMUQOMTWFVLEY-UHFFFAOYSA-N
XLogP12.17
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.02
LogP ≤ 512.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[7,7,10,10-Tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 9826902
4-(7,7,10,10-Tetramethyl-1-pyridin-3-yl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid
CID 10322761
4-[7,7,10,10-Tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10390876
3-(9-ethyl-9H-carbazol-3-yl)benzo[f]quinoline-1-carboxylic acid
CID 1809082
2-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-6-yl)ethyl benzoate
CID 294609
4-[7,7,10,10-Tetramethyl-1-(pyridin-4-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10097116
4-[5,5,7,7,10,10-hexamethyl-1-(pyridin-3-ylmethyl)-8,9-dihydro-4H-naphtho[2,3-g]indol-3-yl]benzoic acid
CID 10459281
3-[[6-[1-[(3-Methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682147
Ethyl 4-(1-benzylindol-3-yl)benzoate
CID 118714099
2-[4-[[2,3-Dimethyl-5-(pyridin-3-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 122179686
methyl 2-hydroxy-3-[N-[4-[[2-[(4-methylpiperazin-1-yl)methyl]pyrrol-1-yl]methyl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 137661156
4-[7,7,10,10-Tetramethyl-1-(2-pyridin-2-ylethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10051862

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylindol-5-yl)methyl]-5-pyridin-3-ylbenzoic acid;methyl 2-[(1-benzylindol-5-yl)methyl]-5-pyridin-3-ylbenzoate?
The IUPAC name of 2-[(1-benzylindol-5-yl)methyl]-5-pyridin-3-ylbenzoic acid;methyl 2-[(1-benzylindol-5-yl)methyl]-5-pyridin-3-ylbenzoate (CID 161466478) is 2-[(1-benzylindol-5-yl)methyl]-5-pyridin-3-ylbenzoic acid;methyl 2-[(1-benzylindol-5-yl)methyl]-5-pyridin-3-ylbenzoate.
What is the SMILES notation for 2-[(1-benzylindol-5-yl)methyl]-5-pyridin-3-ylbenzoic acid;methyl 2-[(1-benzylindol-5-yl)methyl]-5-pyridin-3-ylbenzoate?
The canonical SMILES for 2-[(1-benzylindol-5-yl)methyl]-5-pyridin-3-ylbenzoic acid;methyl 2-[(1-benzylindol-5-yl)methyl]-5-pyridin-3-ylbenzoate is COC(=O)c1cc(-c2cccnc2)ccc1Cc1ccc2c(ccn2Cc2ccccc2)c1.O=C(O)c1cc(-c2cccnc2)ccc1Cc1ccc2c(ccn2Cc2ccccc2)c1.
What is the InChIKey of 2-[(1-benzylindol-5-yl)methyl]-5-pyridin-3-ylbenzoic acid;methyl 2-[(1-benzylindol-5-yl)methyl]-5-pyridin-3-ylbenzoate?
The InChIKey is WCMUQOMTWFVLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O2.C28H22N2O2/c1-33-29(32)27-18-23(26-8-5-14-30-19-26)10-11-24(27)16-22-9-12-28-25(17-22)13-15-31(28)20-21-6-3-2-4-7-21;31-28(32)26-17-22(25-7-4-13-29-18-25)9-10-23(26)15-21-8-11-27-24(16-21)12-14-30(27)19-20-5-2-1-3-6-20/h2-15,17-19H,16,20H2,1H3;1-14,16-18H,15,19H2,(H,31,32).
What are the key properties of 2-[(1-benzylindol-5-yl)methyl]-5-pyridin-3-ylbenzoic acid;methyl 2-[(1-benzylindol-5-yl)methyl]-5-pyridin-3-ylbenzoate?
2-[(1-benzylindol-5-yl)methyl]-5-pyridin-3-ylbenzoic acid;methyl 2-[(1-benzylindol-5-yl)methyl]-5-pyridin-3-ylbenzoate has a molecular weight of 851.02 g/mol, XLogP of 12.17, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylindol-5-yl)methyl]-5-pyridin-3-ylbenzoic acid;methyl 2-[(1-benzylindol-5-yl)methyl]-5-pyridin-3-ylbenzoate is sourced from PubChem (CID 161466478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).