6-[9-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]-1-methylindole-4-carboxylic acid

C39H39Cl2N5O4 — CID 118406996

IUPAC6-[9-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]-1-methylindole-4-carboxylic acid
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)cc(Cl)cc24)CCCN(c2cc(C(=O)O)c4ccn(C)c4c2)C3=O)cc(C)c1Cl
InChIInChI=1S/C39H39Cl2N5O4/c1-21-15-27(16-22(2)35(21)41)50-14-7-9-29-30-17-25(40)18-32(34-23(3)42-44(6)24(34)4)36(30)46-12-8-11-45(38(47)37(29)46)26-19-31(39(48)49)28-10-13-43(5)33(28)20-26/h10,13,15-20H,7-9,11-12,14H2,1-6H3,(H,48,49)
InChIKeyYKAUGUHUXAGYDB-UHFFFAOYSA-N
MW712.68 g/mol
LogP8.83
Rot. Bonds8

About 6-[9-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]-1-methylindole-4-carboxylic acid

6-[9-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]-1-methylindole-4-carboxylic acid (PubChem CID 118406996) has the molecular formula C39H39Cl2N5O4 and a molecular weight of 712.68 g/mol. Its IUPAC name is 6-[9-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]-1-methylindole-4-carboxylic acid.

Molecular Properties

Compound Name6-[9-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]-1-methylindole-4-carboxylic acid
PubChem CID118406996
Molecular FormulaC39H39Cl2N5O4
Molecular Weight712.68 g/mol
Exact Mass711.24
IUPAC Name6-[9-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]-1-methylindole-4-carboxylic acid
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)cc(Cl)cc24)CCCN(c2cc(C(=O)O)c4ccn(C)c4c2)C3=O)cc(C)c1Cl
InChIInChI=1S/C39H39Cl2N5O4/c1-21-15-27(16-22(2)35(21)41)50-14-7-9-29-30-17-25(40)18-32(34-23(3)42-44(6)24(34)4)36(30)46-12-8-11-45(38(47)37(29)46)26-19-31(39(48)49)28-10-13-43(5)33(28)20-26/h10,13,15-20H,7-9,11-12,14H2,1-6H3,(H,48,49)
InChIKeyYKAUGUHUXAGYDB-UHFFFAOYSA-N
XLogP8.83
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.68
LogP ≤ 58.83
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 6-[9-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]-1-methylindole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[9-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]-1-methylindole-4-carboxylic acid?
The IUPAC name of 6-[9-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]-1-methylindole-4-carboxylic acid (CID 118406996) is 6-[9-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]-1-methylindole-4-carboxylic acid.
What is the SMILES notation for 6-[9-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]-1-methylindole-4-carboxylic acid?
The canonical SMILES for 6-[9-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]-1-methylindole-4-carboxylic acid is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)cc(Cl)cc24)CCCN(c2cc(C(=O)O)c4ccn(C)c4c2)C3=O)cc(C)c1Cl.
What is the InChIKey of 6-[9-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]-1-methylindole-4-carboxylic acid?
The InChIKey is YKAUGUHUXAGYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39Cl2N5O4/c1-21-15-27(16-22(2)35(21)41)50-14-7-9-29-30-17-25(40)18-32(34-23(3)42-44(6)24(34)4)36(30)46-12-8-11-45(38(47)37(29)46)26-19-31(39(48)49)28-10-13-43(5)33(28)20-26/h10,13,15-20H,7-9,11-12,14H2,1-6H3,(H,48,49).
What are the key properties of 6-[9-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]-1-methylindole-4-carboxylic acid?
6-[9-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]-1-methylindole-4-carboxylic acid has a molecular weight of 712.68 g/mol, XLogP of 8.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[9-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]-1-methylindole-4-carboxylic acid is sourced from PubChem (CID 118406996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).