ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-[4-(3-methyl-1H-indol-2-yl)phenyl]pyrazole-4-carboxylate

C34H40N4O4 — CID 69397449

About ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-[4-(3-methyl-1H-indol-2-yl)phenyl]pyrazole-4-carboxylate

ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-[4-(3-methyl-1H-indol-2-yl)phenyl]pyrazole-4-carboxylate (PubChem CID 69397449) has the molecular formula C34H40N4O4 and a molecular weight of 568.72 g/mol. Its IUPAC name is ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-[4-(3-methyl-1H-indol-2-yl)phenyl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-[4-(3-methyl-1H-indol-2-yl)phenyl]pyrazole-4-carboxylate
• PubChem CID: 69397449
• Molecular Formula: C34H40N4O4
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.30
• IUPAC Name: ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-[4-(3-methyl-1H-indol-2-yl)phenyl]pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cn(-c2ccc(-c3[nH]c4ccccc4c3C)cc2)nc1N(C(=O)C1CCC(C)CC1)C1CCOCC1
• InChI: InChI=1S/C34H40N4O4/c1-4-42-34(40)29-21-37(26-15-13-24(14-16-26)31-23(3)28-7-5-6-8-30(28)35-31)36-32(29)38(27-17-19-41-20-18-27)33(39)25-11-9-22(2)10-12-25/h5-8,13-16,21-22,25,27,35H,4,9-12,17-20H2,1-3H3
• InChIKey: NGVWYBBPOXDQGH-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 89.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-[4-(3-methyl-1H-indol-2-yl)phenyl]pyrazole-4-carboxylate?

The IUPAC name of ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-[4-(3-methyl-1H-indol-2-yl)phenyl]pyrazole-4-carboxylate (CID 69397449) is ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-[4-(3-methyl-1H-indol-2-yl)phenyl]pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-[4-(3-methyl-1H-indol-2-yl)phenyl]pyrazole-4-carboxylate?

The canonical SMILES for ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-[4-(3-methyl-1H-indol-2-yl)phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(-c3[nH]c4ccccc4c3C)cc2)nc1N(C(=O)C1CCC(C)CC1)C1CCOCC1.

What is the InChIKey of ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-[4-(3-methyl-1H-indol-2-yl)phenyl]pyrazole-4-carboxylate?

The InChIKey is NGVWYBBPOXDQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O4/c1-4-42-34(40)29-21-37(26-15-13-24(14-16-26)31-23(3)28-7-5-6-8-30(28)35-31)36-32(29)38(27-17-19-41-20-18-27)33(39)25-11-9-22(2)10-12-25/h5-8,13-16,21-22,25,27,35H,4,9-12,17-20H2,1-3H3.

What are the key properties of ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-[4-(3-methyl-1H-indol-2-yl)phenyl]pyrazole-4-carboxylate?

ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-[4-(3-methyl-1H-indol-2-yl)phenyl]pyrazole-4-carboxylate has a molecular weight of 568.72 g/mol, XLogP of 6.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-[4-(3-methyl-1H-indol-2-yl)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 69397449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).