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]methyl]-5-(4-hydroxyphenyl)benzoic acid

C43H42Cl2N4O5 — CID 118394639

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]methyl]-5-(4-hydroxyphenyl)benzoic acid
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(Cc2cc(C(=O)O)cc(-c4ccc(O)cc4)c2)C3=O)cc(C)c1Cl
InChIInChI=1S/C43H42Cl2N4O5/c1-24-18-33(19-25(2)39(24)45)54-17-6-8-34-35-13-14-36(44)38(37-26(3)46-47(5)27(37)4)40(35)49-16-7-15-48(42(51)41(34)49)23-28-20-30(22-31(21-28)43(52)53)29-9-11-32(50)12-10-29/h9-14,18-22,50H,6-8,15-17,23H2,1-5H3,(H,52,53)
InChIKeyQJSQHPZZOQMQTO-UHFFFAOYSA-N
MW765.74 g/mol
LogP9.71
Rot. Bonds10

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]methyl]-5-(4-hydroxyphenyl)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]methyl]-5-(4-hydroxyphenyl)benzoic acid (PubChem CID 118394639) has the molecular formula C43H42Cl2N4O5 and a molecular weight of 765.74 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]methyl]-5-(4-hydroxyphenyl)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]methyl]-5-(4-hydroxyphenyl)benzoic acid
PubChem CID118394639
Molecular FormulaC43H42Cl2N4O5
Molecular Weight765.74 g/mol
Exact Mass764.25
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]methyl]-5-(4-hydroxyphenyl)benzoic acid
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(Cc2cc(C(=O)O)cc(-c4ccc(O)cc4)c2)C3=O)cc(C)c1Cl
InChIInChI=1S/C43H42Cl2N4O5/c1-24-18-33(19-25(2)39(24)45)54-17-6-8-34-35-13-14-36(44)38(37-26(3)46-47(5)27(37)4)40(35)49-16-7-15-48(42(51)41(34)49)23-28-20-30(22-31(21-28)43(52)53)29-9-11-32(50)12-10-29/h9-14,18-22,50H,6-8,15-17,23H2,1-5H3,(H,52,53)
InChIKeyQJSQHPZZOQMQTO-UHFFFAOYSA-N
XLogP9.71
TPSA109.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.74
LogP ≤ 59.71
H-Bond Donors ≤ 52
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'}

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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]methyl]-5-(4-hydroxyphenyl)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]methyl]-5-(4-hydroxyphenyl)benzoic acid (CID 118394639) 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]methyl]-5-(4-hydroxyphenyl)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]methyl]-5-(4-hydroxyphenyl)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]methyl]-5-(4-hydroxyphenyl)benzoic acid is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(Cc2cc(C(=O)O)cc(-c4ccc(O)cc4)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]methyl]-5-(4-hydroxyphenyl)benzoic acid?
The InChIKey is QJSQHPZZOQMQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42Cl2N4O5/c1-24-18-33(19-25(2)39(24)45)54-17-6-8-34-35-13-14-36(44)38(37-26(3)46-47(5)27(37)4)40(35)49-16-7-15-48(42(51)41(34)49)23-28-20-30(22-31(21-28)43(52)53)29-9-11-32(50)12-10-29/h9-14,18-22,50H,6-8,15-17,23H2,1-5H3,(H,52,53).
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]methyl]-5-(4-hydroxyphenyl)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]methyl]-5-(4-hydroxyphenyl)benzoic acid has a molecular weight of 765.74 g/mol, XLogP of 9.71, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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]methyl]-5-(4-hydroxyphenyl)benzoic acid is sourced from PubChem (CID 118394639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).