3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide

C36H45ClN4O4 — CID 163526786

About 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide (PubChem CID 163526786) has the molecular formula C36H45ClN4O4 and a molecular weight of 633.23 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide
• PubChem CID: 163526786
• Molecular Formula: C36H45ClN4O4
• Molecular Weight: 633.23 g/mol
• Exact Mass: 632.31
• IUPAC Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide
• SMILES: CC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C1=C(CCCOc2cc(C)c(Cl)c(C)c2)c2cccc(-c3c(C)nn(C)c3C)c2C1
• InChI: InChI=1S/C36H45ClN4O4/c1-20(2)15-32(25(7)42)39-33(43)19-38-36(44)31-18-30-27(11-9-12-29(30)34-23(5)40-41(8)24(34)6)28(31)13-10-14-45-26-16-21(3)35(37)22(4)17-26/h9,11-12,16-17,20,32H,10,13-15,18-19H2,1-8H3,(H,38,44)(H,39,43)/t32-/m0/s1
• InChIKey: CINCXPYCVBULME-YTTGMZPUSA-N
• XLogP: 6.38
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.23
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide?

The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide (CID 163526786) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide.

What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide?

The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide is CC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C1=C(CCCOc2cc(C)c(Cl)c(C)c2)c2cccc(-c3c(C)nn(C)c3C)c2C1.

What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide?

The InChIKey is CINCXPYCVBULME-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H45ClN4O4/c1-20(2)15-32(25(7)42)39-33(43)19-38-36(44)31-18-30-27(11-9-12-29(30)34-23(5)40-41(8)24(34)6)28(31)13-10-14-45-26-16-21(3)35(37)22(4)17-26/h9,11-12,16-17,20,32H,10,13-15,18-19H2,1-8H3,(H,38,44)(H,39,43)/t32-/m0/s1.

What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide?

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide has a molecular weight of 633.23 g/mol, XLogP of 6.38, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide is sourced from PubChem (CID 163526786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).