(1S,1aR,6bR)-5-methyl-1,2-diphenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole

C23H18F3N — CID 172643262

IUPAC(1S,1aR,6bR)-5-methyl-1,2-diphenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole
SMILESCc1ccc2c(c1)[C@H]1[C@@H](N2c2ccccc2)[C@]1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H18F3N/c1-15-12-13-19-18(14-15)20-21(27(19)17-10-6-3-7-11-17)22(20,23(24,25)26)16-8-4-2-5-9-16/h2-14,20-21H,1H3/t20-,21+,22+/m0/s1
InChIKeyCDTDUMUWIZMNRH-BHDDXSALSA-N
MW365.40 g/mol
LogP6.11
Rot. Bonds2

About (1S,1aR,6bR)-5-methyl-1,2-diphenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole

(1S,1aR,6bR)-5-methyl-1,2-diphenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole (PubChem CID 172643262) has the molecular formula C23H18F3N and a molecular weight of 365.40 g/mol. Its IUPAC name is (1S,1aR,6bR)-5-methyl-1,2-diphenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole.

Molecular Properties

Compound Name(1S,1aR,6bR)-5-methyl-1,2-diphenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole
PubChem CID172643262
Molecular FormulaC23H18F3N
Molecular Weight365.40 g/mol
Exact Mass365.14
IUPAC Name(1S,1aR,6bR)-5-methyl-1,2-diphenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole
SMILESCc1ccc2c(c1)[C@H]1[C@@H](N2c2ccccc2)[C@]1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H18F3N/c1-15-12-13-19-18(14-15)20-21(27(19)17-10-6-3-7-11-17)22(20,23(24,25)26)16-8-4-2-5-9-16/h2-14,20-21H,1H3/t20-,21+,22+/m0/s1
InChIKeyCDTDUMUWIZMNRH-BHDDXSALSA-N
XLogP6.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.40
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,1aR,6bR)-5-methyl-1,2-diphenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole?
The IUPAC name of (1S,1aR,6bR)-5-methyl-1,2-diphenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole (CID 172643262) is (1S,1aR,6bR)-5-methyl-1,2-diphenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole.
What is the SMILES notation for (1S,1aR,6bR)-5-methyl-1,2-diphenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole?
The canonical SMILES for (1S,1aR,6bR)-5-methyl-1,2-diphenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole is Cc1ccc2c(c1)[C@H]1[C@@H](N2c2ccccc2)[C@]1(c1ccccc1)C(F)(F)F.
What is the InChIKey of (1S,1aR,6bR)-5-methyl-1,2-diphenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole?
The InChIKey is CDTDUMUWIZMNRH-BHDDXSALSA-N. The full InChI is InChI=1S/C23H18F3N/c1-15-12-13-19-18(14-15)20-21(27(19)17-10-6-3-7-11-17)22(20,23(24,25)26)16-8-4-2-5-9-16/h2-14,20-21H,1H3/t20-,21+,22+/m0/s1.
What are the key properties of (1S,1aR,6bR)-5-methyl-1,2-diphenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole?
(1S,1aR,6bR)-5-methyl-1,2-diphenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole has a molecular weight of 365.40 g/mol, XLogP of 6.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1aR,6bR)-5-methyl-1,2-diphenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole is sourced from PubChem (CID 172643262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).