1-[3-[11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]cyclohexane-1-carboxylic acid

C27H35F3N2O2 — CID 162538814

IUPAC1-[3-[11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]cyclohexane-1-carboxylic acid
SMILESCC1c2c([nH]c3ccc(C(F)(F)F)cc23)CC2CCN(CCCC3(C(=O)O)CCCCC3)CC21
InChIInChI=1S/C27H35F3N2O2/c1-17-21-16-32(12-5-11-26(25(33)34)9-3-2-4-10-26)13-8-18(21)14-23-24(17)20-15-19(27(28,29)30)6-7-22(20)31-23/h6-7,15,17-18,21,31H,2-5,8-14,16H2,1H3,(H,33,34)
InChIKeyOBGPNQWQROKGFI-UHFFFAOYSA-N
MW476.58 g/mol
LogP6.60
Rot. Bonds5

About 1-[3-[11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]cyclohexane-1-carboxylic acid

1-[3-[11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]cyclohexane-1-carboxylic acid (PubChem CID 162538814) has the molecular formula C27H35F3N2O2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 1-[3-[11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]cyclohexane-1-carboxylic acid
PubChem CID162538814
Molecular FormulaC27H35F3N2O2
Molecular Weight476.58 g/mol
Exact Mass476.27
IUPAC Name1-[3-[11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]cyclohexane-1-carboxylic acid
SMILESCC1c2c([nH]c3ccc(C(F)(F)F)cc23)CC2CCN(CCCC3(C(=O)O)CCCCC3)CC21
InChIInChI=1S/C27H35F3N2O2/c1-17-21-16-32(12-5-11-26(25(33)34)9-3-2-4-10-26)13-8-18(21)14-23-24(17)20-15-19(27(28,29)30)6-7-22(20)31-23/h6-7,15,17-18,21,31H,2-5,8-14,16H2,1H3,(H,33,34)
InChIKeyOBGPNQWQROKGFI-UHFFFAOYSA-N
XLogP6.60
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[3-[11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]cyclohexane-1-carboxylic acid (CID 162538814) is 1-[3-[11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[3-[11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]cyclohexane-1-carboxylic acid is CC1c2c([nH]c3ccc(C(F)(F)F)cc23)CC2CCN(CCCC3(C(=O)O)CCCCC3)CC21.
What is the InChIKey of 1-[3-[11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]cyclohexane-1-carboxylic acid?
The InChIKey is OBGPNQWQROKGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N2O2/c1-17-21-16-32(12-5-11-26(25(33)34)9-3-2-4-10-26)13-8-18(21)14-23-24(17)20-15-19(27(28,29)30)6-7-22(20)31-23/h6-7,15,17-18,21,31H,2-5,8-14,16H2,1H3,(H,33,34).
What are the key properties of 1-[3-[11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]cyclohexane-1-carboxylic acid?
1-[3-[11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]cyclohexane-1-carboxylic acid has a molecular weight of 476.58 g/mol, XLogP of 6.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 162538814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).