[(3S,3aR)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-(4-chlorophenyl)methanone

C24H18Cl2N2O — CID 40736806

IUPAC[(3S,3aR)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-(4-chlorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1)N1N=C2c3ccccc3CC[C@@H]2[C@H]1c1ccccc1Cl
InChIInChI=1S/C24H18Cl2N2O/c25-17-12-9-16(10-13-17)24(29)28-23(19-7-3-4-8-21(19)26)20-14-11-15-5-1-2-6-18(15)22(20)27-28/h1-10,12-13,20,23H,11,14H2/t20-,23+/m0/s1
InChIKeyHFNXRFAUFNJACL-NZQKXSOJSA-N
MW421.33 g/mol
LogP6.16
Rot. Bonds2

About [(3S,3aR)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-(4-chlorophenyl)methanone

[(3S,3aR)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-(4-chlorophenyl)methanone (PubChem CID 40736806) has the molecular formula C24H18Cl2N2O and a molecular weight of 421.33 g/mol. Its IUPAC name is [(3S,3aR)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[(3S,3aR)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-(4-chlorophenyl)methanone
PubChem CID40736806
Molecular FormulaC24H18Cl2N2O
Molecular Weight421.33 g/mol
Exact Mass420.08
IUPAC Name[(3S,3aR)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-(4-chlorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1)N1N=C2c3ccccc3CC[C@@H]2[C@H]1c1ccccc1Cl
InChIInChI=1S/C24H18Cl2N2O/c25-17-12-9-16(10-13-17)24(29)28-23(19-7-3-4-8-21(19)26)20-14-11-15-5-1-2-6-18(15)22(20)27-28/h1-10,12-13,20,23H,11,14H2/t20-,23+/m0/s1
InChIKeyHFNXRFAUFNJACL-NZQKXSOJSA-N
XLogP6.16
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.33
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [(3S,3aR)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-(4-chlorophenyl)methanone (CID 40736806) is [(3S,3aR)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [(3S,3aR)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [(3S,3aR)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-(4-chlorophenyl)methanone is O=C(c1ccc(Cl)cc1)N1N=C2c3ccccc3CC[C@@H]2[C@H]1c1ccccc1Cl.
What is the InChIKey of [(3S,3aR)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-(4-chlorophenyl)methanone?
The InChIKey is HFNXRFAUFNJACL-NZQKXSOJSA-N. The full InChI is InChI=1S/C24H18Cl2N2O/c25-17-12-9-16(10-13-17)24(29)28-23(19-7-3-4-8-21(19)26)20-14-11-15-5-1-2-6-18(15)22(20)27-28/h1-10,12-13,20,23H,11,14H2/t20-,23+/m0/s1.
What are the key properties of [(3S,3aR)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-(4-chlorophenyl)methanone?
[(3S,3aR)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-(4-chlorophenyl)methanone has a molecular weight of 421.33 g/mol, XLogP of 6.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR)-3-(2-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 40736806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).