5-[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]pyridine-3-carboxylic acid

C35H35Cl2N5O4 — CID 118407086

IUPAC5-[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]pyridine-3-carboxylic acid
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cncc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIInChI=1S/C35H35Cl2N5O4/c1-19-14-25(15-20(2)31(19)37)46-13-6-8-26-27-9-10-28(36)30(29-21(3)39-40(5)22(29)4)32(27)42-12-7-11-41(34(43)33(26)42)24-16-23(35(44)45)17-38-18-24/h9-10,14-18H,6-8,11-13H2,1-5H3,(H,44,45)
InChIKeyQDTCXBLAVWZVHK-UHFFFAOYSA-N
MW660.60 g/mol
LogP7.74
Rot. Bonds8

About 5-[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]pyridine-3-carboxylic acid

5-[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]pyridine-3-carboxylic acid (PubChem CID 118407086) has the molecular formula C35H35Cl2N5O4 and a molecular weight of 660.60 g/mol. Its IUPAC name is 5-[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]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[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]pyridine-3-carboxylic acid
PubChem CID118407086
Molecular FormulaC35H35Cl2N5O4
Molecular Weight660.60 g/mol
Exact Mass659.21
IUPAC Name5-[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]pyridine-3-carboxylic acid
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cncc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIInChI=1S/C35H35Cl2N5O4/c1-19-14-25(15-20(2)31(19)37)46-13-6-8-26-27-9-10-28(36)30(29-21(3)39-40(5)22(29)4)32(27)42-12-7-11-41(34(43)33(26)42)24-16-23(35(44)45)17-38-18-24/h9-10,14-18H,6-8,11-13H2,1-5H3,(H,44,45)
InChIKeyQDTCXBLAVWZVHK-UHFFFAOYSA-N
XLogP7.74
TPSA102.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.60
LogP ≤ 57.74
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 5-[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]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[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]pyridine-3-carboxylic acid?
The IUPAC name of 5-[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]pyridine-3-carboxylic acid (CID 118407086) is 5-[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]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[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]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[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]pyridine-3-carboxylic acid is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cncc(C(=O)O)c2)C3=O)cc(C)c1Cl.
What is the InChIKey of 5-[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]pyridine-3-carboxylic acid?
The InChIKey is QDTCXBLAVWZVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35Cl2N5O4/c1-19-14-25(15-20(2)31(19)37)46-13-6-8-26-27-9-10-28(36)30(29-21(3)39-40(5)22(29)4)32(27)42-12-7-11-41(34(43)33(26)42)24-16-23(35(44)45)17-38-18-24/h9-10,14-18H,6-8,11-13H2,1-5H3,(H,44,45).
What are the key properties of 5-[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]pyridine-3-carboxylic acid?
5-[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]pyridine-3-carboxylic acid has a molecular weight of 660.60 g/mol, XLogP of 7.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[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]pyridine-3-carboxylic acid is sourced from PubChem (CID 118407086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).