2-(4-amino-3-chlorophenyl)-3-(oxan-4-yl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid

C23H24ClN3O3 — CID 70301936

IUPAC2-(4-amino-3-chlorophenyl)-3-(oxan-4-yl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
SMILESNc1ccc(N2N=C3c4ccc(C(=O)O)cc4CCC3C2C2CCOCC2)cc1Cl
InChIInChI=1S/C23H24ClN3O3/c24-19-12-16(3-6-20(19)25)27-22(13-7-9-30-10-8-13)18-5-1-14-11-15(23(28)29)2-4-17(14)21(18)26-27/h2-4,6,11-13,18,22H,1,5,7-10,25H2,(H,28,29)
InChIKeyBKCDTTPSYCPKCR-UHFFFAOYSA-N
MW425.92 g/mol
LogP4.20
Rot. Bonds3

About 2-(4-amino-3-chlorophenyl)-3-(oxan-4-yl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid

2-(4-amino-3-chlorophenyl)-3-(oxan-4-yl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid (PubChem CID 70301936) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is 2-(4-amino-3-chlorophenyl)-3-(oxan-4-yl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid.

Molecular Properties

Compound Name2-(4-amino-3-chlorophenyl)-3-(oxan-4-yl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
PubChem CID70301936
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Name2-(4-amino-3-chlorophenyl)-3-(oxan-4-yl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
SMILESNc1ccc(N2N=C3c4ccc(C(=O)O)cc4CCC3C2C2CCOCC2)cc1Cl
InChIInChI=1S/C23H24ClN3O3/c24-19-12-16(3-6-20(19)25)27-22(13-7-9-30-10-8-13)18-5-1-14-11-15(23(28)29)2-4-17(14)21(18)26-27/h2-4,6,11-13,18,22H,1,5,7-10,25H2,(H,28,29)
InChIKeyBKCDTTPSYCPKCR-UHFFFAOYSA-N
XLogP4.20
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-chlorophenyl)-3-(oxan-4-yl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
The IUPAC name of 2-(4-amino-3-chlorophenyl)-3-(oxan-4-yl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid (CID 70301936) is 2-(4-amino-3-chlorophenyl)-3-(oxan-4-yl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid.
What is the SMILES notation for 2-(4-amino-3-chlorophenyl)-3-(oxan-4-yl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
The canonical SMILES for 2-(4-amino-3-chlorophenyl)-3-(oxan-4-yl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid is Nc1ccc(N2N=C3c4ccc(C(=O)O)cc4CCC3C2C2CCOCC2)cc1Cl.
What is the InChIKey of 2-(4-amino-3-chlorophenyl)-3-(oxan-4-yl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
The InChIKey is BKCDTTPSYCPKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c24-19-12-16(3-6-20(19)25)27-22(13-7-9-30-10-8-13)18-5-1-14-11-15(23(28)29)2-4-17(14)21(18)26-27/h2-4,6,11-13,18,22H,1,5,7-10,25H2,(H,28,29).
What are the key properties of 2-(4-amino-3-chlorophenyl)-3-(oxan-4-yl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
2-(4-amino-3-chlorophenyl)-3-(oxan-4-yl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid has a molecular weight of 425.92 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-chlorophenyl)-3-(oxan-4-yl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid is sourced from PubChem (CID 70301936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).