8-[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]quinoline-5-carboxylic acid

C39H37Cl2N5O4 — CID 118406985

IUPAC8-[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]quinoline-5-carboxylic acid
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2ccc(C(=O)O)c4cccnc24)C3=O)cc(C)c1Cl
InChIInChI=1S/C39H37Cl2N5O4/c1-21-19-25(20-22(2)34(21)41)50-18-7-10-27-28-11-13-30(40)33(32-23(3)43-44(5)24(32)4)36(28)46-17-8-16-45(38(47)37(27)46)31-14-12-29(39(48)49)26-9-6-15-42-35(26)31/h6,9,11-15,19-20H,7-8,10,16-18H2,1-5H3,(H,48,49)
InChIKeyQEACFIZDFCDWRW-UHFFFAOYSA-N
MW710.66 g/mol
LogP8.89
Rot. Bonds8

About 8-[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]quinoline-5-carboxylic acid

8-[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]quinoline-5-carboxylic acid (PubChem CID 118406985) has the molecular formula C39H37Cl2N5O4 and a molecular weight of 710.66 g/mol. Its IUPAC name is 8-[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]quinoline-5-carboxylic acid.

Molecular Properties

Compound Name8-[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]quinoline-5-carboxylic acid
PubChem CID118406985
Molecular FormulaC39H37Cl2N5O4
Molecular Weight710.66 g/mol
Exact Mass709.22
IUPAC Name8-[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]quinoline-5-carboxylic acid
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2ccc(C(=O)O)c4cccnc24)C3=O)cc(C)c1Cl
InChIInChI=1S/C39H37Cl2N5O4/c1-21-19-25(20-22(2)34(21)41)50-18-7-10-27-28-11-13-30(40)33(32-23(3)43-44(5)24(32)4)36(28)46-17-8-16-45(38(47)37(27)46)31-14-12-29(39(48)49)26-9-6-15-42-35(26)31/h6,9,11-15,19-20H,7-8,10,16-18H2,1-5H3,(H,48,49)
InChIKeyQEACFIZDFCDWRW-UHFFFAOYSA-N
XLogP8.89
TPSA102.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.66
LogP ≤ 58.89
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 8-[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]quinoline-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[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]quinoline-5-carboxylic acid?
The IUPAC name of 8-[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]quinoline-5-carboxylic acid (CID 118406985) is 8-[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]quinoline-5-carboxylic acid.
What is the SMILES notation for 8-[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]quinoline-5-carboxylic acid?
The canonical SMILES for 8-[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]quinoline-5-carboxylic acid is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2ccc(C(=O)O)c4cccnc24)C3=O)cc(C)c1Cl.
What is the InChIKey of 8-[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]quinoline-5-carboxylic acid?
The InChIKey is QEACFIZDFCDWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37Cl2N5O4/c1-21-19-25(20-22(2)34(21)41)50-18-7-10-27-28-11-13-30(40)33(32-23(3)43-44(5)24(32)4)36(28)46-17-8-16-45(38(47)37(27)46)31-14-12-29(39(48)49)26-9-6-15-42-35(26)31/h6,9,11-15,19-20H,7-8,10,16-18H2,1-5H3,(H,48,49).
What are the key properties of 8-[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]quinoline-5-carboxylic acid?
8-[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]quinoline-5-carboxylic acid has a molecular weight of 710.66 g/mol, XLogP of 8.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[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]quinoline-5-carboxylic acid is sourced from PubChem (CID 118406985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).