2-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]pyridine-4-carboxylic acid

C35H35Cl2N5O4 — CID 118406835

IUPAC2-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]pyridine-4-carboxylic acid
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C(=O)O)ccn2)C3=O)cc(C)c1Cl
InChIInChI=1S/C35H35Cl2N5O4/c1-19-16-24(17-20(2)31(19)37)46-15-6-8-25-26-9-10-27(36)30(29-21(3)39-40(5)22(29)4)32(26)42-14-7-13-41(34(43)33(25)42)28-18-23(35(44)45)11-12-38-28/h9-12,16-18H,6-8,13-15H2,1-5H3,(H,44,45)
InChIKeyIXXFVSWCZIPWPF-UHFFFAOYSA-N
MW660.60 g/mol
LogP7.74
Rot. Bonds8

About 2-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]pyridine-4-carboxylic acid

2-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]pyridine-4-carboxylic acid (PubChem CID 118406835) has the molecular formula C35H35Cl2N5O4 and a molecular weight of 660.60 g/mol. Its IUPAC name is 2-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]pyridine-4-carboxylic acid
PubChem CID118406835
Molecular FormulaC35H35Cl2N5O4
Molecular Weight660.60 g/mol
Exact Mass659.21
IUPAC Name2-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]pyridine-4-carboxylic acid
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C(=O)O)ccn2)C3=O)cc(C)c1Cl
InChIInChI=1S/C35H35Cl2N5O4/c1-19-16-24(17-20(2)31(19)37)46-15-6-8-25-26-9-10-27(36)30(29-21(3)39-40(5)22(29)4)32(26)42-14-7-13-41(34(43)33(25)42)28-18-23(35(44)45)11-12-38-28/h9-12,16-18H,6-8,13-15H2,1-5H3,(H,44,45)
InChIKeyIXXFVSWCZIPWPF-UHFFFAOYSA-N
XLogP7.74
TPSA102.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.60
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]pyridine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]pyridine-4-carboxylic acid (CID 118406835) is 2-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]pyridine-4-carboxylic acid is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C(=O)O)ccn2)C3=O)cc(C)c1Cl.
What is the InChIKey of 2-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]pyridine-4-carboxylic acid?
The InChIKey is IXXFVSWCZIPWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35Cl2N5O4/c1-19-16-24(17-20(2)31(19)37)46-15-6-8-25-26-9-10-27(36)30(29-21(3)39-40(5)22(29)4)32(26)42-14-7-13-41(34(43)33(25)42)28-18-23(35(44)45)11-12-38-28/h9-12,16-18H,6-8,13-15H2,1-5H3,(H,44,45).
What are the key properties of 2-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]pyridine-4-carboxylic acid?
2-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]pyridine-4-carboxylic acid has a molecular weight of 660.60 g/mol, XLogP of 7.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 118406835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).