(E)-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

C23H23F3N2O — CID 6002993

IUPAC(E)-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H23F3N2O/c1-15-6-8-20-18(12-15)19-14-27(2)11-10-21(19)28(20)22(29)9-7-16-4-3-5-17(13-16)23(24,25)26/h3-9,12-13,19,21H,10-11,14H2,1-2H3/b9-7+
InChIKeyRQUBVXHAKAIPFW-VQHVLOKHSA-N
MW400.44 g/mol
LogP4.86
Rot. Bonds2

About (E)-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 6002993) has the molecular formula C23H23F3N2O and a molecular weight of 400.44 g/mol. Its IUPAC name is (E)-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID6002993
Molecular FormulaC23H23F3N2O
Molecular Weight400.44 g/mol
Exact Mass400.18
IUPAC Name(E)-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H23F3N2O/c1-15-6-8-20-18(12-15)19-14-27(2)11-10-21(19)28(20)22(29)9-7-16-4-3-5-17(13-16)23(24,25)26/h3-9,12-13,19,21H,10-11,14H2,1-2H3/b9-7+
InChIKeyRQUBVXHAKAIPFW-VQHVLOKHSA-N
XLogP4.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 6002993) is (E)-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)/C=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is RQUBVXHAKAIPFW-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H23F3N2O/c1-15-6-8-20-18(12-15)19-14-27(2)11-10-21(19)28(20)22(29)9-7-16-4-3-5-17(13-16)23(24,25)26/h3-9,12-13,19,21H,10-11,14H2,1-2H3/b9-7+.
What are the key properties of (E)-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 400.44 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 6002993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).