methyl 2-[(1-benzyl-6-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate

C27H26N2O2 — CID 159890108

IUPACmethyl 2-[(1-benzyl-6-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1Cc1cc2ccn(Cc3ccccc3)c2cc1C
InChIInChI=1S/C27H26N2O2/c1-18-12-26-21(10-11-29(26)17-19-6-4-3-5-7-19)13-22(18)15-25-24(27(30)31-2)14-23(16-28-25)20-8-9-20/h3-7,10-14,16,20H,8-9,15,17H2,1-2H3
InChIKeyHFVOZTGBCVCEDF-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.65
Rot. Bonds6

About methyl 2-[(1-benzyl-6-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate

methyl 2-[(1-benzyl-6-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate (PubChem CID 159890108) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is methyl 2-[(1-benzyl-6-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-benzyl-6-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
PubChem CID159890108
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Namemethyl 2-[(1-benzyl-6-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1Cc1cc2ccn(Cc3ccccc3)c2cc1C
InChIInChI=1S/C27H26N2O2/c1-18-12-26-21(10-11-29(26)17-19-6-4-3-5-7-19)13-22(18)15-25-24(27(30)31-2)14-23(16-28-25)20-8-9-20/h3-7,10-14,16,20H,8-9,15,17H2,1-2H3
InChIKeyHFVOZTGBCVCEDF-UHFFFAOYSA-N
XLogP5.65
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-benzyl-6-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate?
The IUPAC name of methyl 2-[(1-benzyl-6-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate (CID 159890108) is methyl 2-[(1-benzyl-6-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(1-benzyl-6-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(1-benzyl-6-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate is COC(=O)c1cc(C2CC2)cnc1Cc1cc2ccn(Cc3ccccc3)c2cc1C.
What is the InChIKey of methyl 2-[(1-benzyl-6-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate?
The InChIKey is HFVOZTGBCVCEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-18-12-26-21(10-11-29(26)17-19-6-4-3-5-7-19)13-22(18)15-25-24(27(30)31-2)14-23(16-28-25)20-8-9-20/h3-7,10-14,16,20H,8-9,15,17H2,1-2H3.
What are the key properties of methyl 2-[(1-benzyl-6-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate?
methyl 2-[(1-benzyl-6-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate has a molecular weight of 410.52 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-benzyl-6-methylindol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate is sourced from PubChem (CID 159890108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).