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

C52H48N4O4 — CID 158383850

IUPACmethyl 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
SMILESCCn1c(-c2ccccc2)cc2cc(Cc3ncc(C4CC4)cc3C(=O)OC)ccc21.COC(=O)c1cc(C2CC2)cnc1Cc1ccc2[nH]c(-c3ccccc3)cc2c1
InChIInChI=1S/C27H26N2O2.C25H22N2O2/c1-3-29-25-12-9-18(13-21(25)16-26(29)20-7-5-4-6-8-20)14-24-23(27(30)31-2)15-22(17-28-24)19-10-11-19;1-29-25(28)21-13-20(17-8-9-17)15-26-24(21)12-16-7-10-22-19(11-16)14-23(27-22)18-5-3-2-4-6-18/h4-9,12-13,15-17,19H,3,10-11,14H2,1-2H3;2-7,10-11,13-15,17,27H,8-9,12H2,1H3
InChIKeyGWCYKBUYAQQTAC-UHFFFAOYSA-N
MW792.98 g/mol
LogP11.46
Rot. Bonds11

About 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

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 (PubChem CID 158383850) has the molecular formula C52H48N4O4 and a molecular weight of 792.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID158383850
Molecular FormulaC52H48N4O4
Molecular Weight792.98 g/mol
Exact Mass792.37
IUPAC Namemethyl 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
SMILESCCn1c(-c2ccccc2)cc2cc(Cc3ncc(C4CC4)cc3C(=O)OC)ccc21.COC(=O)c1cc(C2CC2)cnc1Cc1ccc2[nH]c(-c3ccccc3)cc2c1
InChIInChI=1S/C27H26N2O2.C25H22N2O2/c1-3-29-25-12-9-18(13-21(25)16-26(29)20-7-5-4-6-8-20)14-24-23(27(30)31-2)15-22(17-28-24)19-10-11-19;1-29-25(28)21-13-20(17-8-9-17)15-26-24(21)12-16-7-10-22-19(11-16)14-23(27-22)18-5-3-2-4-6-18/h4-9,12-13,15-17,19H,3,10-11,14H2,1-2H3;2-7,10-11,13-15,17,27H,8-9,12H2,1H3
InChIKeyGWCYKBUYAQQTAC-UHFFFAOYSA-N
XLogP11.46
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.98
LogP ≤ 511.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(-c2ccccc2)cc2cc(Cc3ncc(C4CC4)cc3C(=O)OC)ccc21.COC(=O)c1cc(C2CC2)cnc1Cc1ccc2[nH]c(-c3ccccc3)cc2c1.
What is the InChIKey of 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?
The InChIKey is GWCYKBUYAQQTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2.C25H22N2O2/c1-3-29-25-12-9-18(13-21(25)16-26(29)20-7-5-4-6-8-20)14-24-23(27(30)31-2)15-22(17-28-24)19-10-11-19;1-29-25(28)21-13-20(17-8-9-17)15-26-24(21)12-16-7-10-22-19(11-16)14-23(27-22)18-5-3-2-4-6-18/h4-9,12-13,15-17,19H,3,10-11,14H2,1-2H3;2-7,10-11,13-15,17,27H,8-9,12H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 792.98 g/mol, XLogP of 11.46, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158383850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).