4-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one

C35H31N7O — CID 170673113

About 4-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one

4-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one (PubChem CID 170673113) has the molecular formula C35H31N7O and a molecular weight of 565.68 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 4-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one
• PubChem CID: 170673113
• Molecular Formula: C35H31N7O
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.26
• IUPAC Name: 4-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one
• SMILES: Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc5c(c4)CCC5)C3=O)cccc12
• InChI: InChI=1S/C35H31N7O/c1-20-17-37-35(38-31-15-21(2)41(3)40-31)39-32(20)28-18-36-33-26(28)10-6-12-30(33)42-19-29-25(9-5-11-27(29)34(42)43)24-14-13-22-7-4-8-23(22)16-24/h5-6,9-18,36H,4,7-8,19H2,1-3H3,(H,37,38,39,40)
• InChIKey: HQMFOKNIPKXOGS-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 91.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one?

The IUPAC name of 4-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one (CID 170673113) is 4-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one.

What is the SMILES notation for 4-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one?

The canonical SMILES for 4-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc5c(c4)CCC5)C3=O)cccc12.

What is the InChIKey of 4-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one?

The InChIKey is HQMFOKNIPKXOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N7O/c1-20-17-37-35(38-31-15-21(2)41(3)40-31)39-32(20)28-18-36-33-26(28)10-6-12-30(33)42-19-29-25(9-5-11-27(29)34(42)43)24-14-13-22-7-4-8-23(22)16-24/h5-6,9-18,36H,4,7-8,19H2,1-3H3,(H,37,38,39,40).

What are the key properties of 4-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one?

4-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one has a molecular weight of 565.68 g/mol, XLogP of 7.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dihydro-1H-inden-5-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one is sourced from PubChem (CID 170673113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).