1-[1-[4-[5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carbonyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-5-methylpyrazol-4-yl]butan-1-one

C32H35ClN6O4 — CID 118711250

About 1-[1-[4-[5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carbonyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-5-methylpyrazol-4-yl]butan-1-one

1-[1-[4-[5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carbonyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-5-methylpyrazol-4-yl]butan-1-one (PubChem CID 118711250) has the molecular formula C32H35ClN6O4 and a molecular weight of 603.12 g/mol. Its IUPAC name is 1-[1-[4-[5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carbonyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-5-methylpyrazol-4-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[1-[4-[5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carbonyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-5-methylpyrazol-4-yl]butan-1-one
• PubChem CID: 118711250
• Molecular Formula: C32H35ClN6O4
• Molecular Weight: 603.12 g/mol
• Exact Mass: 602.24
• IUPAC Name: 1-[1-[4-[5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carbonyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-5-methylpyrazol-4-yl]butan-1-one
• SMILES: CCCC(=O)c1cnn(-c2ccc3c(c2)OCCN3C(=O)c2cn(CC(=O)N3CCN(C)CC3)c3ccc(Cl)cc23)c1C
• InChI: InChI=1S/C32H35ClN6O4/c1-4-5-29(40)25-18-34-39(21(25)2)23-7-9-28-30(17-23)43-15-14-38(28)32(42)26-19-37(27-8-6-22(33)16-24(26)27)20-31(41)36-12-10-35(3)11-13-36/h6-9,16-19H,4-5,10-15,20H2,1-3H3
• InChIKey: ZEPYQOKZKRUNGH-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 92.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.12
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carbonyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-5-methylpyrazol-4-yl]butan-1-one?

The IUPAC name of 1-[1-[4-[5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carbonyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-5-methylpyrazol-4-yl]butan-1-one (CID 118711250) is 1-[1-[4-[5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carbonyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-5-methylpyrazol-4-yl]butan-1-one.

What is the SMILES notation for 1-[1-[4-[5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carbonyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-5-methylpyrazol-4-yl]butan-1-one?

The canonical SMILES for 1-[1-[4-[5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carbonyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-5-methylpyrazol-4-yl]butan-1-one is CCCC(=O)c1cnn(-c2ccc3c(c2)OCCN3C(=O)c2cn(CC(=O)N3CCN(C)CC3)c3ccc(Cl)cc23)c1C.

What is the InChIKey of 1-[1-[4-[5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carbonyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-5-methylpyrazol-4-yl]butan-1-one?

The InChIKey is ZEPYQOKZKRUNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN6O4/c1-4-5-29(40)25-18-34-39(21(25)2)23-7-9-28-30(17-23)43-15-14-38(28)32(42)26-19-37(27-8-6-22(33)16-24(26)27)20-31(41)36-12-10-35(3)11-13-36/h6-9,16-19H,4-5,10-15,20H2,1-3H3.

What are the key properties of 1-[1-[4-[5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carbonyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-5-methylpyrazol-4-yl]butan-1-one?

1-[1-[4-[5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carbonyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-5-methylpyrazol-4-yl]butan-1-one has a molecular weight of 603.12 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-[5-chloro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carbonyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-5-methylpyrazol-4-yl]butan-1-one is sourced from PubChem (CID 118711250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).