(10aR)-10a-[(E)-2-[3-(4-chloro-3-methoxyphenyl)-1-phenylpyrazol-4-yl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

C31H29ClN4O2 — CID 2045464

About (10aR)-10a-[(E)-2-[3-(4-chloro-3-methoxyphenyl)-1-phenylpyrazol-4-yl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one

(10aR)-10a-[(E)-2-[3-(4-chloro-3-methoxyphenyl)-1-phenylpyrazol-4-yl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (PubChem CID 2045464) has the molecular formula C31H29ClN4O2 and a molecular weight of 525.05 g/mol. Its IUPAC name is (10aR)-10a-[(E)-2-[3-(4-chloro-3-methoxyphenyl)-1-phenylpyrazol-4-yl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

Molecular Properties

• Compound Name: (10aR)-10a-[(E)-2-[3-(4-chloro-3-methoxyphenyl)-1-phenylpyrazol-4-yl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
• PubChem CID: 2045464
• Molecular Formula: C31H29ClN4O2
• Molecular Weight: 525.05 g/mol
• Exact Mass: 524.20
• IUPAC Name: (10aR)-10a-[(E)-2-[3-(4-chloro-3-methoxyphenyl)-1-phenylpyrazol-4-yl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
• SMILES: COc1cc(-c2nn(-c3ccccc3)cc2/C=C/[C@@]23NC(=O)CCN2c2ccccc2C3(C)C)ccc1Cl
• InChI: InChI=1S/C31H29ClN4O2/c1-30(2)24-11-7-8-12-26(24)35-18-16-28(37)33-31(30,35)17-15-22-20-36(23-9-5-4-6-10-23)34-29(22)21-13-14-25(32)27(19-21)38-3/h4-15,17,19-20H,16,18H2,1-3H3,(H,33,37)/b17-15+/t31-/m1/s1
• InChIKey: QYEJBIMMWZDKDK-JRTDPZRASA-N
• XLogP: 6.23
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.05
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10aR)-10a-[(E)-2-[3-(4-chloro-3-methoxyphenyl)-1-phenylpyrazol-4-yl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?

The IUPAC name of (10aR)-10a-[(E)-2-[3-(4-chloro-3-methoxyphenyl)-1-phenylpyrazol-4-yl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one (CID 2045464) is (10aR)-10a-[(E)-2-[3-(4-chloro-3-methoxyphenyl)-1-phenylpyrazol-4-yl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one.

What is the SMILES notation for (10aR)-10a-[(E)-2-[3-(4-chloro-3-methoxyphenyl)-1-phenylpyrazol-4-yl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?

The canonical SMILES for (10aR)-10a-[(E)-2-[3-(4-chloro-3-methoxyphenyl)-1-phenylpyrazol-4-yl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is COc1cc(-c2nn(-c3ccccc3)cc2/C=C/[C@@]23NC(=O)CCN2c2ccccc2C3(C)C)ccc1Cl.

What is the InChIKey of (10aR)-10a-[(E)-2-[3-(4-chloro-3-methoxyphenyl)-1-phenylpyrazol-4-yl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?

The InChIKey is QYEJBIMMWZDKDK-JRTDPZRASA-N. The full InChI is InChI=1S/C31H29ClN4O2/c1-30(2)24-11-7-8-12-26(24)35-18-16-28(37)33-31(30,35)17-15-22-20-36(23-9-5-4-6-10-23)34-29(22)21-13-14-25(32)27(19-21)38-3/h4-15,17,19-20H,16,18H2,1-3H3,(H,33,37)/b17-15+/t31-/m1/s1.

What are the key properties of (10aR)-10a-[(E)-2-[3-(4-chloro-3-methoxyphenyl)-1-phenylpyrazol-4-yl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one?

(10aR)-10a-[(E)-2-[3-(4-chloro-3-methoxyphenyl)-1-phenylpyrazol-4-yl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one has a molecular weight of 525.05 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (10aR)-10a-[(E)-2-[3-(4-chloro-3-methoxyphenyl)-1-phenylpyrazol-4-yl]ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one is sourced from PubChem (CID 2045464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).