[6-Chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethyl)phenyl]methanone

C26H20ClF3N2O2 — CID 117937367

IUPAC[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCOC1=CC=C(C=C1)C2C3=C(CCN2C(=O)C4=CC=C(C=C4)C(F)(F)F)C5=C(N3)C=CC(=C5)Cl
InChIInChI=1S/C26H20ClF3N2O2/c1-34-19-9-4-15(5-10-19)24-23-20(21-14-18(27)8-11-22(21)31-23)12-13-32(24)25(33)16-2-6-17(7-3-16)26(28,29)30/h2-11,14,24,31H,12-13H2,1H3
InChIKeyDUGZPNYCEBCVKR-UHFFFAOYSA-N
MW484.90 g/mol
LogP6.30
Rot. Bonds3

About [6-Chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethyl)phenyl]methanone

[6-Chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 117937367) has the molecular formula C26H20ClF3N2O2 and a molecular weight of 484.90 g/mol. Its IUPAC name is [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[6-Chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID117937367
Molecular FormulaC26H20ClF3N2O2
Molecular Weight484.90 g/mol
Exact Mass484.12
IUPAC Name[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCOC1=CC=C(C=C1)C2C3=C(CCN2C(=O)C4=CC=C(C=C4)C(F)(F)F)C5=C(N3)C=CC(=C5)Cl
InChIInChI=1S/C26H20ClF3N2O2/c1-34-19-9-4-15(5-10-19)24-23-20(21-14-18(27)8-11-22(21)31-23)12-13-32(24)25(33)16-2-6-17(7-3-16)26(28,29)30/h2-11,14,24,31H,12-13H2,1H3
InChIKeyDUGZPNYCEBCVKR-UHFFFAOYSA-N
XLogP6.30
TPSA45.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity721

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.90
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

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CID 135234648
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CID 141522694
CID 42618097
CID 42618097
CID 2739969
CID 2739969
CID 3972918
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CID 3973224
CID 3973224
CID 9916089
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CID 11531947
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CID 16195527
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Frequently Asked Questions

What is the IUPAC name of [6-Chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [6-Chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 117937367) is [6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [6-Chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [6-Chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethyl)phenyl]methanone is COC1=CC=C(C=C1)C2C3=C(CCN2C(=O)C4=CC=C(C=C4)C(F)(F)F)C5=C(N3)C=CC(=C5)Cl.
What is the InChIKey of [6-Chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is DUGZPNYCEBCVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N2O2/c1-34-19-9-4-15(5-10-19)24-23-20(21-14-18(27)8-11-22(21)31-23)12-13-32(24)25(33)16-2-6-17(7-3-16)26(28,29)30/h2-11,14,24,31H,12-13H2,1H3.
What are the key properties of [6-Chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
[6-Chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 484.90 g/mol, XLogP of 6.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-Chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 117937367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).