methyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-(3,4,4-trimethylpentyl)-2-pyridinyl]indole-3-carboxylate

C29H37FN2O2 — CID 91136574

IUPACmethyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-(3,4,4-trimethylpentyl)-2-pyridinyl]indole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(CCC(C)C(C)(C)C)cn2)n(C2CCCC2)c2cc(C)c(F)cc12
InChIInChI=1S/C29H37FN2O2/c1-18-15-25-22(16-23(18)30)26(28(33)34-6)27(32(25)21-9-7-8-10-21)24-14-13-20(17-31-24)12-11-19(2)29(3,4)5/h13-17,19,21H,7-12H2,1-6H3
InChIKeyBAEISIVQONDLHK-UHFFFAOYSA-N
MW464.63 g/mol
LogP7.67
Rot. Bonds6

About methyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-(3,4,4-trimethylpentyl)-2-pyridinyl]indole-3-carboxylate

methyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-(3,4,4-trimethylpentyl)-2-pyridinyl]indole-3-carboxylate (PubChem CID 91136574) has the molecular formula C29H37FN2O2 and a molecular weight of 464.63 g/mol. Its IUPAC name is methyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-(3,4,4-trimethylpentyl)-2-pyridinyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-(3,4,4-trimethylpentyl)-2-pyridinyl]indole-3-carboxylate
PubChem CID91136574
Molecular FormulaC29H37FN2O2
Molecular Weight464.63 g/mol
Exact Mass464.28
IUPAC Namemethyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-(3,4,4-trimethylpentyl)-2-pyridinyl]indole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(CCC(C)C(C)(C)C)cn2)n(C2CCCC2)c2cc(C)c(F)cc12
InChIInChI=1S/C29H37FN2O2/c1-18-15-25-22(16-23(18)30)26(28(33)34-6)27(32(25)21-9-7-8-10-21)24-14-13-20(17-31-24)12-11-19(2)29(3,4)5/h13-17,19,21H,7-12H2,1-6H3
InChIKeyBAEISIVQONDLHK-UHFFFAOYSA-N
XLogP7.67
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-(3,4,4-trimethylpentyl)-2-pyridinyl]indole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-(3,4,4-trimethylpentyl)-2-pyridinyl]indole-3-carboxylate?
The IUPAC name of methyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-(3,4,4-trimethylpentyl)-2-pyridinyl]indole-3-carboxylate (CID 91136574) is methyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-(3,4,4-trimethylpentyl)-2-pyridinyl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-(3,4,4-trimethylpentyl)-2-pyridinyl]indole-3-carboxylate?
The canonical SMILES for methyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-(3,4,4-trimethylpentyl)-2-pyridinyl]indole-3-carboxylate is COC(=O)c1c(-c2ccc(CCC(C)C(C)(C)C)cn2)n(C2CCCC2)c2cc(C)c(F)cc12.
What is the InChIKey of methyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-(3,4,4-trimethylpentyl)-2-pyridinyl]indole-3-carboxylate?
The InChIKey is BAEISIVQONDLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN2O2/c1-18-15-25-22(16-23(18)30)26(28(33)34-6)27(32(25)21-9-7-8-10-21)24-14-13-20(17-31-24)12-11-19(2)29(3,4)5/h13-17,19,21H,7-12H2,1-6H3.
What are the key properties of methyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-(3,4,4-trimethylpentyl)-2-pyridinyl]indole-3-carboxylate?
methyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-(3,4,4-trimethylpentyl)-2-pyridinyl]indole-3-carboxylate has a molecular weight of 464.63 g/mol, XLogP of 7.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-(3,4,4-trimethylpentyl)-2-pyridinyl]indole-3-carboxylate is sourced from PubChem (CID 91136574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).