pentan-3-yl 2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate

C29H32ClN3O2 — CID 68798445

IUPACpentan-3-yl 2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate
SMILESCCC(CC)OC(=O)c1ccc2c(c1)CCC1C2=NN(c2ccc(C#N)c(Cl)c2)C1C1CCCC1
InChIInChI=1S/C29H32ClN3O2/c1-3-23(4-2)35-29(34)20-11-13-24-19(15-20)10-14-25-27(24)32-33(28(25)18-7-5-6-8-18)22-12-9-21(17-31)26(30)16-22/h9,11-13,15-16,18,23,25,28H,3-8,10,14H2,1-2H3
InChIKeyMNAOMFRDTXGKMH-UHFFFAOYSA-N
MW490.05 g/mol
LogP6.90
Rot. Bonds6

About pentan-3-yl 2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate

pentan-3-yl 2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate (PubChem CID 68798445) has the molecular formula C29H32ClN3O2 and a molecular weight of 490.05 g/mol. Its IUPAC name is pentan-3-yl 2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate.

Molecular Properties

Compound Namepentan-3-yl 2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate
PubChem CID68798445
Molecular FormulaC29H32ClN3O2
Molecular Weight490.05 g/mol
Exact Mass489.22
IUPAC Namepentan-3-yl 2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate
SMILESCCC(CC)OC(=O)c1ccc2c(c1)CCC1C2=NN(c2ccc(C#N)c(Cl)c2)C1C1CCCC1
InChIInChI=1S/C29H32ClN3O2/c1-3-23(4-2)35-29(34)20-11-13-24-19(15-20)10-14-25-27(24)32-33(28(25)18-7-5-6-8-18)22-12-9-21(17-31)26(30)16-22/h9,11-13,15-16,18,23,25,28H,3-8,10,14H2,1-2H3
InChIKeyMNAOMFRDTXGKMH-UHFFFAOYSA-N
XLogP6.90
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.05
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of pentan-3-yl 2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate?
The IUPAC name of pentan-3-yl 2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate (CID 68798445) is pentan-3-yl 2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate.
What is the SMILES notation for pentan-3-yl 2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate?
The canonical SMILES for pentan-3-yl 2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate is CCC(CC)OC(=O)c1ccc2c(c1)CCC1C2=NN(c2ccc(C#N)c(Cl)c2)C1C1CCCC1.
What is the InChIKey of pentan-3-yl 2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate?
The InChIKey is MNAOMFRDTXGKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O2/c1-3-23(4-2)35-29(34)20-11-13-24-19(15-20)10-14-25-27(24)32-33(28(25)18-7-5-6-8-18)22-12-9-21(17-31)26(30)16-22/h9,11-13,15-16,18,23,25,28H,3-8,10,14H2,1-2H3.
What are the key properties of pentan-3-yl 2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate?
pentan-3-yl 2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate has a molecular weight of 490.05 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl 2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylate is sourced from PubChem (CID 68798445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).