10a-[(E)-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

C29H29ClN2O3 — CID 6298498

IUPAC10a-[(E)-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCOc1cc(/C=C/C23NC(=O)CCN2c2ccccc2C3(C)C)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C29H29ClN2O3/c1-28(2)23-6-4-5-7-24(23)32-17-15-27(33)31-29(28,32)16-14-20-10-13-25(26(18-20)34-3)35-19-21-8-11-22(30)12-9-21/h4-14,16,18H,15,17,19H2,1-3H3,(H,31,33)/b16-14+
InChIKeyCTSGPJFHFPRVBV-JQIJEIRASA-N
MW489.02 g/mol
LogP5.95
Rot. Bonds6

About 10a-[(E)-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

10a-[(E)-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (PubChem CID 6298498) has the molecular formula C29H29ClN2O3 and a molecular weight of 489.02 g/mol. Its IUPAC name is 10a-[(E)-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

Molecular Properties

Compound Name10a-[(E)-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
PubChem CID6298498
Molecular FormulaC29H29ClN2O3
Molecular Weight489.02 g/mol
Exact Mass488.19
IUPAC Name10a-[(E)-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
SMILESCOc1cc(/C=C/C23NC(=O)CCN2c2ccccc2C3(C)C)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C29H29ClN2O3/c1-28(2)23-6-4-5-7-24(23)32-17-15-27(33)31-29(28,32)16-14-20-10-13-25(26(18-20)34-3)35-19-21-8-11-22(30)12-9-21/h4-14,16,18H,15,17,19H2,1-3H3,(H,31,33)/b16-14+
InChIKeyCTSGPJFHFPRVBV-JQIJEIRASA-N
XLogP5.95
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.02
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 10a-[(E)-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10a-[(E)-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The IUPAC name of 10a-[(E)-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (CID 6298498) is 10a-[(E)-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.
What is the SMILES notation for 10a-[(E)-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The canonical SMILES for 10a-[(E)-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is COc1cc(/C=C/C23NC(=O)CCN2c2ccccc2C3(C)C)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 10a-[(E)-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
The InChIKey is CTSGPJFHFPRVBV-JQIJEIRASA-N. The full InChI is InChI=1S/C29H29ClN2O3/c1-28(2)23-6-4-5-7-24(23)32-17-15-27(33)31-29(28,32)16-14-20-10-13-25(26(18-20)34-3)35-19-21-8-11-22(30)12-9-21/h4-14,16,18H,15,17,19H2,1-3H3,(H,31,33)/b16-14+.
What are the key properties of 10a-[(E)-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?
10a-[(E)-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one has a molecular weight of 489.02 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10a-[(E)-2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is sourced from PubChem (CID 6298498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).