3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[5-(1-hydroxyethenyl)-1H-pyrrol-3-yl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide

C34H37ClN4O3 — CID 163781601

About 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[5-(1-hydroxyethenyl)-1H-pyrrol-3-yl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[5-(1-hydroxyethenyl)-1H-pyrrol-3-yl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide (PubChem CID 163781601) has the molecular formula C34H37ClN4O3 and a molecular weight of 585.15 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[5-(1-hydroxyethenyl)-1H-pyrrol-3-yl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[5-(1-hydroxyethenyl)-1H-pyrrol-3-yl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide
• PubChem CID: 163781601
• Molecular Formula: C34H37ClN4O3
• Molecular Weight: 585.15 g/mol
• Exact Mass: 584.26
• IUPAC Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[5-(1-hydroxyethenyl)-1H-pyrrol-3-yl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide
• SMILES: C=C(O)c1cc(CNC(=O)C2=C(CCCOc3cc(C)c(Cl)c(C)c3)c3cccc(-c4c(C)nn(C)c4C)c3C2)c[nH]1
• InChI: InChI=1S/C34H37ClN4O3/c1-19-13-25(14-20(2)33(19)35)42-12-8-11-27-26-9-7-10-28(32-21(3)38-39(6)22(32)4)29(26)16-30(27)34(41)37-18-24-15-31(23(5)40)36-17-24/h7,9-10,13-15,17,36,40H,5,8,11-12,16,18H2,1-4,6H3,(H,37,41)
• InChIKey: ANSMVQDBCJPYFT-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 92.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.15
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[[5-(1-hydroxyethenyl)-1H-pyrrol-3-yl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide?

The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[5-(1-hydroxyethenyl)-1H-pyrrol-3-yl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide (CID 163781601) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[5-(1-hydroxyethenyl)-1H-pyrrol-3-yl]methyl]-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-[[5-(1-hydroxyethenyl)-1H-pyrrol-3-yl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide?

The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[5-(1-hydroxyethenyl)-1H-pyrrol-3-yl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide is C=C(O)c1cc(CNC(=O)C2=C(CCCOc3cc(C)c(Cl)c(C)c3)c3cccc(-c4c(C)nn(C)c4C)c3C2)c[nH]1.

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

The InChIKey is ANSMVQDBCJPYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClN4O3/c1-19-13-25(14-20(2)33(19)35)42-12-8-11-27-26-9-7-10-28(32-21(3)38-39(6)22(32)4)29(26)16-30(27)34(41)37-18-24-15-31(23(5)40)36-17-24/h7,9-10,13-15,17,36,40H,5,8,11-12,16,18H2,1-4,6H3,(H,37,41).

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

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[5-(1-hydroxyethenyl)-1H-pyrrol-3-yl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide has a molecular weight of 585.15 g/mol, XLogP of 7.32, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[[5-(1-hydroxyethenyl)-1H-pyrrol-3-yl]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide is sourced from PubChem (CID 163781601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).