[(3R,3aS)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-phenylmethanone

C24H19ClN2O — CID 7313728

IUPAC[(3R,3aS)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1N=C2c3ccccc3CC[C@H]2[C@@H]1c1ccccc1Cl
InChIInChI=1S/C24H19ClN2O/c25-21-13-7-6-12-19(21)23-20-15-14-16-8-4-5-11-18(16)22(20)26-27(23)24(28)17-9-2-1-3-10-17/h1-13,20,23H,14-15H2/t20-,23+/m1/s1
InChIKeyPXOBSIKPNHLHFA-OFNKIYASSA-N
MW386.88 g/mol
LogP5.50
Rot. Bonds2

About [(3R,3aS)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-phenylmethanone

[(3R,3aS)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-phenylmethanone (PubChem CID 7313728) has the molecular formula C24H19ClN2O and a molecular weight of 386.88 g/mol. Its IUPAC name is [(3R,3aS)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R,3aS)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-phenylmethanone
PubChem CID7313728
Molecular FormulaC24H19ClN2O
Molecular Weight386.88 g/mol
Exact Mass386.12
IUPAC Name[(3R,3aS)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1N=C2c3ccccc3CC[C@H]2[C@@H]1c1ccccc1Cl
InChIInChI=1S/C24H19ClN2O/c25-21-13-7-6-12-19(21)23-20-15-14-16-8-4-5-11-18(16)22(20)26-27(23)24(28)17-9-2-1-3-10-17/h1-13,20,23H,14-15H2/t20-,23+/m1/s1
InChIKeyPXOBSIKPNHLHFA-OFNKIYASSA-N
XLogP5.50
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.88
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-phenylmethanone?
The IUPAC name of [(3R,3aS)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-phenylmethanone (CID 7313728) is [(3R,3aS)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-phenylmethanone.
What is the SMILES notation for [(3R,3aS)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-phenylmethanone?
The canonical SMILES for [(3R,3aS)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-phenylmethanone is O=C(c1ccccc1)N1N=C2c3ccccc3CC[C@H]2[C@@H]1c1ccccc1Cl.
What is the InChIKey of [(3R,3aS)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-phenylmethanone?
The InChIKey is PXOBSIKPNHLHFA-OFNKIYASSA-N. The full InChI is InChI=1S/C24H19ClN2O/c25-21-13-7-6-12-19(21)23-20-15-14-16-8-4-5-11-18(16)22(20)26-27(23)24(28)17-9-2-1-3-10-17/h1-13,20,23H,14-15H2/t20-,23+/m1/s1.
What are the key properties of [(3R,3aS)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-phenylmethanone?
[(3R,3aS)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-phenylmethanone has a molecular weight of 386.88 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-phenylmethanone is sourced from PubChem (CID 7313728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).