ethane;methanol;5-[[7-[(2-methyl-3-phenylphenyl)methoxy]-4-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carbonitrile

C38H45N3O3 — CID 166086082

About ethane;methanol;5-[[7-[(2-methyl-3-phenylphenyl)methoxy]-4-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carbonitrile

ethane;methanol;5-[[7-[(2-methyl-3-phenylphenyl)methoxy]-4-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carbonitrile (PubChem CID 166086082) has the molecular formula C38H45N3O3 and a molecular weight of 591.80 g/mol. Its IUPAC name is ethane;methanol;5-[[7-[(2-methyl-3-phenylphenyl)methoxy]-4-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: ethane;methanol;5-[[7-[(2-methyl-3-phenylphenyl)methoxy]-4-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carbonitrile
• PubChem CID: 166086082
• Molecular Formula: C38H45N3O3
• Molecular Weight: 591.80 g/mol
• Exact Mass: 591.35
• IUPAC Name: ethane;methanol;5-[[7-[(2-methyl-3-phenylphenyl)methoxy]-4-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carbonitrile
• SMILES: CC.CO.Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC3)c3c2CCC3)cccc1-c1ccccc1
• InChI: InChI=1S/C35H35N3O2.C2H6.CH4O/c1-25-29(11-7-12-30(25)28-9-3-2-4-10-28)24-40-34-18-35(39-23-27-17-26(19-36)20-37-21-27)33(22-38-15-5-6-16-38)31-13-8-14-32(31)34;2*1-2/h2-4,7,9-12,17-18,20-21H,5-6,8,13-16,22-24H2,1H3;1-2H3;2H,1H3
• InChIKey: XOTVMIZQXRSJQR-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 78.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.80
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethane;methanol;5-[[7-[(2-methyl-3-phenylphenyl)methoxy]-4-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carbonitrile?

The IUPAC name of ethane;methanol;5-[[7-[(2-methyl-3-phenylphenyl)methoxy]-4-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carbonitrile (CID 166086082) is ethane;methanol;5-[[7-[(2-methyl-3-phenylphenyl)methoxy]-4-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carbonitrile.

What is the SMILES notation for ethane;methanol;5-[[7-[(2-methyl-3-phenylphenyl)methoxy]-4-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carbonitrile?

The canonical SMILES for ethane;methanol;5-[[7-[(2-methyl-3-phenylphenyl)methoxy]-4-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carbonitrile is CC.CO.Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC3)c3c2CCC3)cccc1-c1ccccc1.

What is the InChIKey of ethane;methanol;5-[[7-[(2-methyl-3-phenylphenyl)methoxy]-4-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carbonitrile?

The InChIKey is XOTVMIZQXRSJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O2.C2H6.CH4O/c1-25-29(11-7-12-30(25)28-9-3-2-4-10-28)24-40-34-18-35(39-23-27-17-26(19-36)20-37-21-27)33(22-38-15-5-6-16-38)31-13-8-14-32(31)34;2*1-2/h2-4,7,9-12,17-18,20-21H,5-6,8,13-16,22-24H2,1H3;1-2H3;2H,1H3.

What are the key properties of ethane;methanol;5-[[7-[(2-methyl-3-phenylphenyl)methoxy]-4-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carbonitrile?

ethane;methanol;5-[[7-[(2-methyl-3-phenylphenyl)methoxy]-4-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carbonitrile has a molecular weight of 591.80 g/mol, XLogP of 7.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methanol;5-[[7-[(2-methyl-3-phenylphenyl)methoxy]-4-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 166086082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).