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

C32H33Cl2N5O2 — CID 118394785

IUPAC3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(2-chloro-4-pyridinyl)methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NCc3ccnc(Cl)c3)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
InChIInChI=1S/C32H33Cl2N5O2/c1-18-14-23(15-19(2)29(18)34)41-13-7-10-25-24-8-6-9-26(28-20(3)38-39(5)21(28)4)30(24)37-31(25)32(40)36-17-22-11-12-35-27(33)16-22/h6,8-9,11-12,14-16,37H,7,10,13,17H2,1-5H3,(H,36,40)
InChIKeySAEZPKMNOZHHLT-UHFFFAOYSA-N
MW590.56 g/mol
LogP7.45
Rot. Bonds9

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

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(2-chloro-4-pyridinyl)methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide (PubChem CID 118394785) has the molecular formula C32H33Cl2N5O2 and a molecular weight of 590.56 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(2-chloro-4-pyridinyl)methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(2-chloro-4-pyridinyl)methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
PubChem CID118394785
Molecular FormulaC32H33Cl2N5O2
Molecular Weight590.56 g/mol
Exact Mass589.20
IUPAC Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(2-chloro-4-pyridinyl)methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NCc3ccnc(Cl)c3)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
InChIInChI=1S/C32H33Cl2N5O2/c1-18-14-23(15-19(2)29(18)34)41-13-7-10-25-24-8-6-9-26(28-20(3)38-39(5)21(28)4)30(24)37-31(25)32(40)36-17-22-11-12-35-27(33)16-22/h6,8-9,11-12,14-16,37H,7,10,13,17H2,1-5H3,(H,36,40)
InChIKeySAEZPKMNOZHHLT-UHFFFAOYSA-N
XLogP7.45
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.56
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(2-chloro-4-pyridinyl)methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(2-chloro-4-pyridinyl)methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide (CID 118394785) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(2-chloro-4-pyridinyl)methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide.
What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(2-chloro-4-pyridinyl)methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(2-chloro-4-pyridinyl)methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NCc3ccnc(Cl)c3)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl.
What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(2-chloro-4-pyridinyl)methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
The InChIKey is SAEZPKMNOZHHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl2N5O2/c1-18-14-23(15-19(2)29(18)34)41-13-7-10-25-24-8-6-9-26(28-20(3)38-39(5)21(28)4)30(24)37-31(25)32(40)36-17-22-11-12-35-27(33)16-22/h6,8-9,11-12,14-16,37H,7,10,13,17H2,1-5H3,(H,36,40).
What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(2-chloro-4-pyridinyl)methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide?
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(2-chloro-4-pyridinyl)methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide has a molecular weight of 590.56 g/mol, XLogP of 7.45, 9 rotatable bonds, 2 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-[(2-chloro-4-pyridinyl)methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxamide is sourced from PubChem (CID 118394785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).