3-[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]benzoic acid

C36H36Cl2N4O4 — CID 118394580

IUPAC3-[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]benzoic acid
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIInChI=1S/C36H36Cl2N4O4/c1-20-17-26(18-21(2)32(20)38)46-16-7-11-27-28-12-13-29(37)31(30-22(3)39-40(5)23(30)4)33(28)42-15-8-14-41(35(43)34(27)42)25-10-6-9-24(19-25)36(44)45/h6,9-10,12-13,17-19H,7-8,11,14-16H2,1-5H3,(H,44,45)
InChIKeyYYPNZNHOMXJSFW-UHFFFAOYSA-N
MW659.61 g/mol
LogP8.34
Rot. Bonds8

About 3-[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]benzoic acid

3-[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]benzoic acid (PubChem CID 118394580) has the molecular formula C36H36Cl2N4O4 and a molecular weight of 659.61 g/mol. Its IUPAC name is 3-[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]benzoic acid.

Molecular Properties

Compound Name3-[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]benzoic acid
PubChem CID118394580
Molecular FormulaC36H36Cl2N4O4
Molecular Weight659.61 g/mol
Exact Mass658.21
IUPAC Name3-[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]benzoic acid
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIInChI=1S/C36H36Cl2N4O4/c1-20-17-26(18-21(2)32(20)38)46-16-7-11-27-28-12-13-29(37)31(30-22(3)39-40(5)23(30)4)33(28)42-15-8-14-41(35(43)34(27)42)25-10-6-9-24(19-25)36(44)45/h6,9-10,12-13,17-19H,7-8,11,14-16H2,1-5H3,(H,44,45)
InChIKeyYYPNZNHOMXJSFW-UHFFFAOYSA-N
XLogP8.34
TPSA89.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.61
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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-[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]benzoic acid?
The IUPAC name of 3-[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]benzoic acid (CID 118394580) is 3-[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]benzoic acid.
What is the SMILES notation for 3-[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]benzoic acid?
The canonical SMILES for 3-[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]benzoic acid is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl.
What is the InChIKey of 3-[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]benzoic acid?
The InChIKey is YYPNZNHOMXJSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36Cl2N4O4/c1-20-17-26(18-21(2)32(20)38)46-16-7-11-27-28-12-13-29(37)31(30-22(3)39-40(5)23(30)4)33(28)42-15-8-14-41(35(43)34(27)42)25-10-6-9-24(19-25)36(44)45/h6,9-10,12-13,17-19H,7-8,11,14-16H2,1-5H3,(H,44,45).
What are the key properties of 3-[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]benzoic acid?
3-[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]benzoic acid has a molecular weight of 659.61 g/mol, XLogP of 8.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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]benzoic acid is sourced from PubChem (CID 118394580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).