6-[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]-1-[2-(dimethylamino)ethyl]indazole-4-carboxylic acid

C41H45Cl2N7O4 — CID 137376242

IUPAC6-[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]-1-[2-(dimethylamino)ethyl]indazole-4-carboxylic acid
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C(=O)O)c4cnn(CCN(C)C)c4c2)C3=O)cc(C)c1Cl
InChIInChI=1S/C41H45Cl2N7O4/c1-23-18-28(19-24(2)37(23)43)54-17-8-10-29-30-11-12-33(42)36(35-25(3)45-47(7)26(35)4)38(30)49-14-9-13-48(40(51)39(29)49)27-20-31(41(52)53)32-22-44-50(34(32)21-27)16-15-46(5)6/h11-12,18-22H,8-10,13-17H2,1-7H3,(H,52,53)
InChIKeyVSIBDGXVRGSUOO-UHFFFAOYSA-N
MW770.76 g/mol
LogP8.25
Rot. Bonds11

About 6-[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]-1-[2-(dimethylamino)ethyl]indazole-4-carboxylic acid

6-[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]-1-[2-(dimethylamino)ethyl]indazole-4-carboxylic acid (PubChem CID 137376242) has the molecular formula C41H45Cl2N7O4 and a molecular weight of 770.76 g/mol. Its IUPAC name is 6-[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]-1-[2-(dimethylamino)ethyl]indazole-4-carboxylic acid.

Molecular Properties

Compound Name6-[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]-1-[2-(dimethylamino)ethyl]indazole-4-carboxylic acid
PubChem CID137376242
Molecular FormulaC41H45Cl2N7O4
Molecular Weight770.76 g/mol
Exact Mass769.29
IUPAC Name6-[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]-1-[2-(dimethylamino)ethyl]indazole-4-carboxylic acid
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C(=O)O)c4cnn(CCN(C)C)c4c2)C3=O)cc(C)c1Cl
InChIInChI=1S/C41H45Cl2N7O4/c1-23-18-28(19-24(2)37(23)43)54-17-8-10-29-30-11-12-33(42)36(35-25(3)45-47(7)26(35)4)38(30)49-14-9-13-48(40(51)39(29)49)27-20-31(41(52)53)32-22-44-50(34(32)21-27)16-15-46(5)6/h11-12,18-22H,8-10,13-17H2,1-7H3,(H,52,53)
InChIKeyVSIBDGXVRGSUOO-UHFFFAOYSA-N
XLogP8.25
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.76
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[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]-1-[2-(dimethylamino)ethyl]indazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[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]-1-[2-(dimethylamino)ethyl]indazole-4-carboxylic acid?
The IUPAC name of 6-[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]-1-[2-(dimethylamino)ethyl]indazole-4-carboxylic acid (CID 137376242) is 6-[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]-1-[2-(dimethylamino)ethyl]indazole-4-carboxylic acid.
What is the SMILES notation for 6-[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]-1-[2-(dimethylamino)ethyl]indazole-4-carboxylic acid?
The canonical SMILES for 6-[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]-1-[2-(dimethylamino)ethyl]indazole-4-carboxylic acid is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C(=O)O)c4cnn(CCN(C)C)c4c2)C3=O)cc(C)c1Cl.
What is the InChIKey of 6-[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]-1-[2-(dimethylamino)ethyl]indazole-4-carboxylic acid?
The InChIKey is VSIBDGXVRGSUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45Cl2N7O4/c1-23-18-28(19-24(2)37(23)43)54-17-8-10-29-30-11-12-33(42)36(35-25(3)45-47(7)26(35)4)38(30)49-14-9-13-48(40(51)39(29)49)27-20-31(41(52)53)32-22-44-50(34(32)21-27)16-15-46(5)6/h11-12,18-22H,8-10,13-17H2,1-7H3,(H,52,53).
What are the key properties of 6-[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]-1-[2-(dimethylamino)ethyl]indazole-4-carboxylic acid?
6-[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]-1-[2-(dimethylamino)ethyl]indazole-4-carboxylic acid has a molecular weight of 770.76 g/mol, XLogP of 8.25, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[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]-1-[2-(dimethylamino)ethyl]indazole-4-carboxylic acid is sourced from PubChem (CID 137376242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).