5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoate

C49H42N4O4 — CID 158615651

IUPAC5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Cc1ccc2c(ccn2-c2cccnc2)c1.O=C(O)c1cc(C2CC2)ccc1Cc1ccc2c(ccn2-c2cccnc2)c1
InChIInChI=1S/C25H22N2O2.C24H20N2O2/c1-29-25(28)23-15-19(18-5-6-18)7-8-20(23)13-17-4-9-24-21(14-17)10-12-27(24)22-3-2-11-26-16-22;27-24(28)22-14-18(17-4-5-17)6-7-19(22)12-16-3-8-23-20(13-16)9-11-26(23)21-2-1-10-25-15-21/h2-4,7-12,14-16,18H,5-6,13H2,1H3;1-3,6-11,13-15,17H,4-5,12H2,(H,27,28)
InChIKeyHXIWMPNVXWRXQE-UHFFFAOYSA-N
MW750.90 g/mol
LogP10.47
Rot. Bonds10

About 5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoate

5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoate (PubChem CID 158615651) has the molecular formula C49H42N4O4 and a molecular weight of 750.90 g/mol. Its IUPAC name is 5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoate.

Molecular Properties

Compound Name5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoate
PubChem CID158615651
Molecular FormulaC49H42N4O4
Molecular Weight750.90 g/mol
Exact Mass750.32
IUPAC Name5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Cc1ccc2c(ccn2-c2cccnc2)c1.O=C(O)c1cc(C2CC2)ccc1Cc1ccc2c(ccn2-c2cccnc2)c1
InChIInChI=1S/C25H22N2O2.C24H20N2O2/c1-29-25(28)23-15-19(18-5-6-18)7-8-20(23)13-17-4-9-24-21(14-17)10-12-27(24)22-3-2-11-26-16-22;27-24(28)22-14-18(17-4-5-17)6-7-19(22)12-16-3-8-23-20(13-16)9-11-26(23)21-2-1-10-25-15-21/h2-4,7-12,14-16,18H,5-6,13H2,1H3;1-3,6-11,13-15,17H,4-5,12H2,(H,27,28)
InChIKeyHXIWMPNVXWRXQE-UHFFFAOYSA-N
XLogP10.47
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.90
LogP ≤ 510.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoate?
The IUPAC name of 5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoate (CID 158615651) is 5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoate.
What is the SMILES notation for 5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoate?
The canonical SMILES for 5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoate is COC(=O)c1cc(C2CC2)ccc1Cc1ccc2c(ccn2-c2cccnc2)c1.O=C(O)c1cc(C2CC2)ccc1Cc1ccc2c(ccn2-c2cccnc2)c1.
What is the InChIKey of 5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoate?
The InChIKey is HXIWMPNVXWRXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2.C24H20N2O2/c1-29-25(28)23-15-19(18-5-6-18)7-8-20(23)13-17-4-9-24-21(14-17)10-12-27(24)22-3-2-11-26-16-22;27-24(28)22-14-18(17-4-5-17)6-7-19(22)12-16-3-8-23-20(13-16)9-11-26(23)21-2-1-10-25-15-21/h2-4,7-12,14-16,18H,5-6,13H2,1H3;1-3,6-11,13-15,17H,4-5,12H2,(H,27,28).
What are the key properties of 5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoate?
5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoate has a molecular weight of 750.90 g/mol, XLogP of 10.47, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoic acid;methyl 5-cyclopropyl-2-[(1-pyridin-3-ylindol-5-yl)methyl]benzoate is sourced from PubChem (CID 158615651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).