methyl 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxy-2-prop-1-en-2-ylindol-3-yl]-2H-pyridine-3-carboxylate

C32H28F2N2O3 — CID 175398698

IUPACmethyl 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxy-2-prop-1-en-2-ylindol-3-yl]-2H-pyridine-3-carboxylate
SMILESC=C(C)c1c(C2(C(=O)OC)C=CC=NC2)c2c(OCc3ccccc3)cc(F)cc2n1-c1ccc(F)c(C)c1
InChIInChI=1S/C32H28F2N2O3/c1-20(2)30-29(32(31(37)38-4)13-8-14-35-19-32)28-26(36(30)24-11-12-25(34)21(3)15-24)16-23(33)17-27(28)39-18-22-9-6-5-7-10-22/h5-17H,1,18-19H2,2-4H3
InChIKeySCKKIXGIWMRNIM-UHFFFAOYSA-N
MW526.58 g/mol
LogP6.88
Rot. Bonds7

About methyl 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxy-2-prop-1-en-2-ylindol-3-yl]-2H-pyridine-3-carboxylate

methyl 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxy-2-prop-1-en-2-ylindol-3-yl]-2H-pyridine-3-carboxylate (PubChem CID 175398698) has the molecular formula C32H28F2N2O3 and a molecular weight of 526.58 g/mol. Its IUPAC name is methyl 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxy-2-prop-1-en-2-ylindol-3-yl]-2H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxy-2-prop-1-en-2-ylindol-3-yl]-2H-pyridine-3-carboxylate
PubChem CID175398698
Molecular FormulaC32H28F2N2O3
Molecular Weight526.58 g/mol
Exact Mass526.21
IUPAC Namemethyl 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxy-2-prop-1-en-2-ylindol-3-yl]-2H-pyridine-3-carboxylate
SMILESC=C(C)c1c(C2(C(=O)OC)C=CC=NC2)c2c(OCc3ccccc3)cc(F)cc2n1-c1ccc(F)c(C)c1
InChIInChI=1S/C32H28F2N2O3/c1-20(2)30-29(32(31(37)38-4)13-8-14-35-19-32)28-26(36(30)24-11-12-25(34)21(3)15-24)16-23(33)17-27(28)39-18-22-9-6-5-7-10-22/h5-17H,1,18-19H2,2-4H3
InChIKeySCKKIXGIWMRNIM-UHFFFAOYSA-N
XLogP6.88
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.58
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxy-2-prop-1-en-2-ylindol-3-yl]-2H-pyridine-3-carboxylate?
The IUPAC name of methyl 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxy-2-prop-1-en-2-ylindol-3-yl]-2H-pyridine-3-carboxylate (CID 175398698) is methyl 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxy-2-prop-1-en-2-ylindol-3-yl]-2H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxy-2-prop-1-en-2-ylindol-3-yl]-2H-pyridine-3-carboxylate?
The canonical SMILES for methyl 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxy-2-prop-1-en-2-ylindol-3-yl]-2H-pyridine-3-carboxylate is C=C(C)c1c(C2(C(=O)OC)C=CC=NC2)c2c(OCc3ccccc3)cc(F)cc2n1-c1ccc(F)c(C)c1.
What is the InChIKey of methyl 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxy-2-prop-1-en-2-ylindol-3-yl]-2H-pyridine-3-carboxylate?
The InChIKey is SCKKIXGIWMRNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N2O3/c1-20(2)30-29(32(31(37)38-4)13-8-14-35-19-32)28-26(36(30)24-11-12-25(34)21(3)15-24)16-23(33)17-27(28)39-18-22-9-6-5-7-10-22/h5-17H,1,18-19H2,2-4H3.
What are the key properties of methyl 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxy-2-prop-1-en-2-ylindol-3-yl]-2H-pyridine-3-carboxylate?
methyl 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxy-2-prop-1-en-2-ylindol-3-yl]-2H-pyridine-3-carboxylate has a molecular weight of 526.58 g/mol, XLogP of 6.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxy-2-prop-1-en-2-ylindol-3-yl]-2H-pyridine-3-carboxylate is sourced from PubChem (CID 175398698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).