N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide

C34H36ClN7O4 — CID 66576530

About N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide (PubChem CID 66576530) has the molecular formula C34H36ClN7O4 and a molecular weight of 642.16 g/mol. Its IUPAC name is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide
• PubChem CID: 66576530
• Molecular Formula: C34H36ClN7O4
• Molecular Weight: 642.16 g/mol
• Exact Mass: 641.25
• IUPAC Name: N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide
• SMILES: CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(Cc5cc(C)on5)CC4)c4ccc(Cl)cc34)cc2)c1C
• InChI: InChI=1S/C34H36ClN7O4/c1-4-5-32(43)29-18-36-42(23(29)3)27-9-7-25(8-10-27)37-34(45)30-20-41(31-11-6-24(35)17-28(30)31)21-33(44)40-14-12-39(13-15-40)19-26-16-22(2)46-38-26/h6-11,16-18,20H,4-5,12-15,19,21H2,1-3H3,(H,37,45)
• InChIKey: BFYCPGWDAOWTSD-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 118.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.16
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide?

The IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide (CID 66576530) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide.

What is the SMILES notation for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide?

The canonical SMILES for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(Cc5cc(C)on5)CC4)c4ccc(Cl)cc34)cc2)c1C.

What is the InChIKey of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide?

The InChIKey is BFYCPGWDAOWTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClN7O4/c1-4-5-32(43)29-18-36-42(23(29)3)27-9-7-25(8-10-27)37-34(45)30-20-41(31-11-6-24(35)17-28(30)31)21-33(44)40-14-12-39(13-15-40)19-26-16-22(2)46-38-26/h6-11,16-18,20H,4-5,12-15,19,21H2,1-3H3,(H,37,45).

What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide?

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide has a molecular weight of 642.16 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide is sourced from PubChem (CID 66576530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).