6-chloro-1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]hexan-1-one

C29H28ClF3N2O3 — CID 46102983

IUPAC6-chloro-1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]hexan-1-one
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)CCCCCCl)C3c1ccc(-c2ccccc2C(F)(F)F)o1
InChIInChI=1S/C29H28ClF3N2O3/c1-37-18-10-11-23-21(17-18)19-14-16-35(26(36)9-3-2-6-15-30)28(27(19)34-23)25-13-12-24(38-25)20-7-4-5-8-22(20)29(31,32)33/h4-5,7-8,10-13,17,28,34H,2-3,6,9,14-16H2,1H3
InChIKeyOJIUWGIVPVQZNW-UHFFFAOYSA-N
MW545.00 g/mol
LogP7.73
Rot. Bonds8

About 6-chloro-1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]hexan-1-one

6-chloro-1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]hexan-1-one (PubChem CID 46102983) has the molecular formula C29H28ClF3N2O3 and a molecular weight of 545.00 g/mol. Its IUPAC name is 6-chloro-1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]hexan-1-one.

Molecular Properties

Compound Name6-chloro-1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]hexan-1-one
PubChem CID46102983
Molecular FormulaC29H28ClF3N2O3
Molecular Weight545.00 g/mol
Exact Mass544.17
IUPAC Name6-chloro-1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]hexan-1-one
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)CCCCCCl)C3c1ccc(-c2ccccc2C(F)(F)F)o1
InChIInChI=1S/C29H28ClF3N2O3/c1-37-18-10-11-23-21(17-18)19-14-16-35(26(36)9-3-2-6-15-30)28(27(19)34-23)25-13-12-24(38-25)20-7-4-5-8-22(20)29(31,32)33/h4-5,7-8,10-13,17,28,34H,2-3,6,9,14-16H2,1H3
InChIKeyOJIUWGIVPVQZNW-UHFFFAOYSA-N
XLogP7.73
TPSA58.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.00
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]hexan-1-one?
The IUPAC name of 6-chloro-1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]hexan-1-one (CID 46102983) is 6-chloro-1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]hexan-1-one.
What is the SMILES notation for 6-chloro-1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]hexan-1-one?
The canonical SMILES for 6-chloro-1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]hexan-1-one is COc1ccc2[nH]c3c(c2c1)CCN(C(=O)CCCCCCl)C3c1ccc(-c2ccccc2C(F)(F)F)o1.
What is the InChIKey of 6-chloro-1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]hexan-1-one?
The InChIKey is OJIUWGIVPVQZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N2O3/c1-37-18-10-11-23-21(17-18)19-14-16-35(26(36)9-3-2-6-15-30)28(27(19)34-23)25-13-12-24(38-25)20-7-4-5-8-22(20)29(31,32)33/h4-5,7-8,10-13,17,28,34H,2-3,6,9,14-16H2,1H3.
What are the key properties of 6-chloro-1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]hexan-1-one?
6-chloro-1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]hexan-1-one has a molecular weight of 545.00 g/mol, XLogP of 7.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[6-methoxy-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]hexan-1-one is sourced from PubChem (CID 46102983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).