(3S,3aR)-2-(3-chloro-4-isocyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid

C24H22ClN3O2 — CID 59429329

IUPAC(3S,3aR)-2-(3-chloro-4-isocyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
SMILES[C-]#[N+]c1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCC2)cc1Cl
InChIInChI=1S/C24H22ClN3O2/c1-26-21-11-8-17(13-20(21)25)28-23(14-4-2-3-5-14)19-10-6-15-12-16(24(29)30)7-9-18(15)22(19)27-28/h7-9,11-14,19,23H,2-6,10H2,(H,29,30)/t19-,23-/m0/s1
InChIKeyKADYAFHSXUNPOT-CVDCTZTESA-N
MW419.91 g/mol
LogP5.93
Rot. Bonds3

About (3S,3aR)-2-(3-chloro-4-isocyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid

(3S,3aR)-2-(3-chloro-4-isocyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid (PubChem CID 59429329) has the molecular formula C24H22ClN3O2 and a molecular weight of 419.91 g/mol. Its IUPAC name is (3S,3aR)-2-(3-chloro-4-isocyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid.

Molecular Properties

Compound Name(3S,3aR)-2-(3-chloro-4-isocyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
PubChem CID59429329
Molecular FormulaC24H22ClN3O2
Molecular Weight419.91 g/mol
Exact Mass419.14
IUPAC Name(3S,3aR)-2-(3-chloro-4-isocyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
SMILES[C-]#[N+]c1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCC2)cc1Cl
InChIInChI=1S/C24H22ClN3O2/c1-26-21-11-8-17(13-20(21)25)28-23(14-4-2-3-5-14)19-10-6-15-12-16(24(29)30)7-9-18(15)22(19)27-28/h7-9,11-14,19,23H,2-6,10H2,(H,29,30)/t19-,23-/m0/s1
InChIKeyKADYAFHSXUNPOT-CVDCTZTESA-N
XLogP5.93
TPSA57.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR)-2-(3-chloro-4-isocyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
The IUPAC name of (3S,3aR)-2-(3-chloro-4-isocyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid (CID 59429329) is (3S,3aR)-2-(3-chloro-4-isocyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid.
What is the SMILES notation for (3S,3aR)-2-(3-chloro-4-isocyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
The canonical SMILES for (3S,3aR)-2-(3-chloro-4-isocyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid is [C-]#[N+]c1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCC2)cc1Cl.
What is the InChIKey of (3S,3aR)-2-(3-chloro-4-isocyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
The InChIKey is KADYAFHSXUNPOT-CVDCTZTESA-N. The full InChI is InChI=1S/C24H22ClN3O2/c1-26-21-11-8-17(13-20(21)25)28-23(14-4-2-3-5-14)19-10-6-15-12-16(24(29)30)7-9-18(15)22(19)27-28/h7-9,11-14,19,23H,2-6,10H2,(H,29,30)/t19-,23-/m0/s1.
What are the key properties of (3S,3aR)-2-(3-chloro-4-isocyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
(3S,3aR)-2-(3-chloro-4-isocyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid has a molecular weight of 419.91 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR)-2-(3-chloro-4-isocyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid is sourced from PubChem (CID 59429329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).