ethane;1-[1-[5-(2-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]ethanone;2-methylpropan-1-ol

C29H37N3O2 — CID 144998643

IUPACethane;1-[1-[5-(2-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]ethanone;2-methylpropan-1-ol
SMILESCC.CC(=O)c1ccc2c(c1)N(c1ncc(-c3ccccc3C)cn1)CC21CC1.CC(C)CO
InChIInChI=1S/C23H21N3O.C4H10O.C2H6/c1-15-5-3-4-6-19(15)18-12-24-22(25-13-18)26-14-23(9-10-23)20-8-7-17(16(2)27)11-21(20)26;1-4(2)3-5;1-2/h3-8,11-13H,9-10,14H2,1-2H3;4-5H,3H2,1-2H3;1-2H3
InChIKeyJOEJJHSYLXRZFO-UHFFFAOYSA-N
MW459.63 g/mol
LogP6.50
Rot. Bonds4

About ethane;1-[1-[5-(2-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]ethanone;2-methylpropan-1-ol

ethane;1-[1-[5-(2-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]ethanone;2-methylpropan-1-ol (PubChem CID 144998643) has the molecular formula C29H37N3O2 and a molecular weight of 459.63 g/mol. Its IUPAC name is ethane;1-[1-[5-(2-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]ethanone;2-methylpropan-1-ol.

Molecular Properties

Compound Nameethane;1-[1-[5-(2-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]ethanone;2-methylpropan-1-ol
PubChem CID144998643
Molecular FormulaC29H37N3O2
Molecular Weight459.63 g/mol
Exact Mass459.29
IUPAC Nameethane;1-[1-[5-(2-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]ethanone;2-methylpropan-1-ol
SMILESCC.CC(=O)c1ccc2c(c1)N(c1ncc(-c3ccccc3C)cn1)CC21CC1.CC(C)CO
InChIInChI=1S/C23H21N3O.C4H10O.C2H6/c1-15-5-3-4-6-19(15)18-12-24-22(25-13-18)26-14-23(9-10-23)20-8-7-17(16(2)27)11-21(20)26;1-4(2)3-5;1-2/h3-8,11-13H,9-10,14H2,1-2H3;4-5H,3H2,1-2H3;1-2H3
InChIKeyJOEJJHSYLXRZFO-UHFFFAOYSA-N
XLogP6.50
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[1-[5-(2-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]ethanone;2-methylpropan-1-ol?
The IUPAC name of ethane;1-[1-[5-(2-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]ethanone;2-methylpropan-1-ol (CID 144998643) is ethane;1-[1-[5-(2-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]ethanone;2-methylpropan-1-ol.
What is the SMILES notation for ethane;1-[1-[5-(2-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]ethanone;2-methylpropan-1-ol?
The canonical SMILES for ethane;1-[1-[5-(2-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]ethanone;2-methylpropan-1-ol is CC.CC(=O)c1ccc2c(c1)N(c1ncc(-c3ccccc3C)cn1)CC21CC1.CC(C)CO.
What is the InChIKey of ethane;1-[1-[5-(2-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]ethanone;2-methylpropan-1-ol?
The InChIKey is JOEJJHSYLXRZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O.C4H10O.C2H6/c1-15-5-3-4-6-19(15)18-12-24-22(25-13-18)26-14-23(9-10-23)20-8-7-17(16(2)27)11-21(20)26;1-4(2)3-5;1-2/h3-8,11-13H,9-10,14H2,1-2H3;4-5H,3H2,1-2H3;1-2H3.
What are the key properties of ethane;1-[1-[5-(2-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]ethanone;2-methylpropan-1-ol?
ethane;1-[1-[5-(2-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]ethanone;2-methylpropan-1-ol has a molecular weight of 459.63 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[1-[5-(2-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]ethanone;2-methylpropan-1-ol is sourced from PubChem (CID 144998643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).