6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(3S)-1-(2,2-dihydroxyacetyl)pyrrolidin-3-yl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide

C32H37Cl2N5O5 — CID 144935090

About 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(3S)-1-(2,2-dihydroxyacetyl)pyrrolidin-3-yl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide

6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(3S)-1-(2,2-dihydroxyacetyl)pyrrolidin-3-yl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide (PubChem CID 144935090) has the molecular formula C32H37Cl2N5O5 and a molecular weight of 642.58 g/mol. Its IUPAC name is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(3S)-1-(2,2-dihydroxyacetyl)pyrrolidin-3-yl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(3S)-1-(2,2-dihydroxyacetyl)pyrrolidin-3-yl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
• PubChem CID: 144935090
• Molecular Formula: C32H37Cl2N5O5
• Molecular Weight: 642.58 g/mol
• Exact Mass: 641.22
• IUPAC Name: 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(3S)-1-(2,2-dihydroxyacetyl)pyrrolidin-3-yl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
• SMILES: Cc1cc(OCCCc2c(C(=O)N[C@H]3CCN(C(=O)C(O)O)C3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
• InChI: InChI=1S/C32H37Cl2N5O5/c1-16-13-21(14-17(2)27(16)34)44-12-6-7-22-23-8-9-24(33)26(25-18(3)37-38(5)19(25)4)28(23)36-29(22)30(40)35-20-10-11-39(15-20)31(41)32(42)43/h8-9,13-14,20,32,36,42-43H,6-7,10-12,15H2,1-5H3,(H,35,40)/t20-/m0/s1
• InChIKey: GZHLUYYMVRDCIY-FQEVSTJZSA-N
• XLogP: 4.76
• TPSA: 132.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.58
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(3S)-1-(2,2-dihydroxyacetyl)pyrrolidin-3-yl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?

The IUPAC name of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(3S)-1-(2,2-dihydroxyacetyl)pyrrolidin-3-yl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide (CID 144935090) is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(3S)-1-(2,2-dihydroxyacetyl)pyrrolidin-3-yl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide.

What is the SMILES notation for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(3S)-1-(2,2-dihydroxyacetyl)pyrrolidin-3-yl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?

The canonical SMILES for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(3S)-1-(2,2-dihydroxyacetyl)pyrrolidin-3-yl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)N[C@H]3CCN(C(=O)C(O)O)C3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl.

What is the InChIKey of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(3S)-1-(2,2-dihydroxyacetyl)pyrrolidin-3-yl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?

The InChIKey is GZHLUYYMVRDCIY-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H37Cl2N5O5/c1-16-13-21(14-17(2)27(16)34)44-12-6-7-22-23-8-9-24(33)26(25-18(3)37-38(5)19(25)4)28(23)36-29(22)30(40)35-20-10-11-39(15-20)31(41)32(42)43/h8-9,13-14,20,32,36,42-43H,6-7,10-12,15H2,1-5H3,(H,35,40)/t20-/m0/s1.

What are the key properties of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(3S)-1-(2,2-dihydroxyacetyl)pyrrolidin-3-yl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?

6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(3S)-1-(2,2-dihydroxyacetyl)pyrrolidin-3-yl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide has a molecular weight of 642.58 g/mol, XLogP of 4.76, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(3S)-1-(2,2-dihydroxyacetyl)pyrrolidin-3-yl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide is sourced from PubChem (CID 144935090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).