(3R,3aS)-3-(4-chlorophenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole

C18H17ClN2 — CID 6925640

IUPAC(3R,3aS)-3-(4-chlorophenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole
SMILESCN1N=C2c3ccccc3CC[C@H]2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2/c1-21-18(13-6-9-14(19)10-7-13)16-11-8-12-4-2-3-5-15(12)17(16)20-21/h2-7,9-10,16,18H,8,11H2,1H3/t16-,18+/m1/s1
InChIKeySENURBWXHFEHJM-AEFFLSMTSA-N
MW296.80 g/mol
LogP4.29
Rot. Bonds1

About (3R,3aS)-3-(4-chlorophenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole

(3R,3aS)-3-(4-chlorophenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole (PubChem CID 6925640) has the molecular formula C18H17ClN2 and a molecular weight of 296.80 g/mol. Its IUPAC name is (3R,3aS)-3-(4-chlorophenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole.

Molecular Properties

Compound Name(3R,3aS)-3-(4-chlorophenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole
PubChem CID6925640
Molecular FormulaC18H17ClN2
Molecular Weight296.80 g/mol
Exact Mass296.11
IUPAC Name(3R,3aS)-3-(4-chlorophenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole
SMILESCN1N=C2c3ccccc3CC[C@H]2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2/c1-21-18(13-6-9-14(19)10-7-13)16-11-8-12-4-2-3-5-15(12)17(16)20-21/h2-7,9-10,16,18H,8,11H2,1H3/t16-,18+/m1/s1
InChIKeySENURBWXHFEHJM-AEFFLSMTSA-N
XLogP4.29
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS)-3-(4-chlorophenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole?
The IUPAC name of (3R,3aS)-3-(4-chlorophenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole (CID 6925640) is (3R,3aS)-3-(4-chlorophenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole.
What is the SMILES notation for (3R,3aS)-3-(4-chlorophenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole?
The canonical SMILES for (3R,3aS)-3-(4-chlorophenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole is CN1N=C2c3ccccc3CC[C@H]2[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3R,3aS)-3-(4-chlorophenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole?
The InChIKey is SENURBWXHFEHJM-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H17ClN2/c1-21-18(13-6-9-14(19)10-7-13)16-11-8-12-4-2-3-5-15(12)17(16)20-21/h2-7,9-10,16,18H,8,11H2,1H3/t16-,18+/m1/s1.
What are the key properties of (3R,3aS)-3-(4-chlorophenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole?
(3R,3aS)-3-(4-chlorophenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole has a molecular weight of 296.80 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS)-3-(4-chlorophenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole is sourced from PubChem (CID 6925640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).