2-[4-[(2,4-Dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl)methyl]phenyl]cyclohexane-1-carboxylic acid

C27H32N2O2 — CID 18940697

IUPAC2-[4-[(2,4-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl)methyl]phenyl]cyclohexane-1-carboxylic acid
SMILESCC1=CC(=NC2=C1C3=C(N2CC4=CC=C(C=C4)C5CCCCC5C(=O)O)CCCC3)C
InChIInChI=1S/C27H32N2O2/c1-17-15-18(2)28-26-25(17)23-9-5-6-10-24(23)29(26)16-19-11-13-20(14-12-19)21-7-3-4-8-22(21)27(30)31/h11-15,21-22H,3-10,16H2,1-2H3,(H,30,31)
InChIKeyLKGFYVJRPZCCGL-UHFFFAOYSA-N
MW416.60 g/mol
LogP6.20
Rot. Bonds4

About 2-[4-[(2,4-Dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl)methyl]phenyl]cyclohexane-1-carboxylic acid

2-[4-[(2,4-Dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl)methyl]phenyl]cyclohexane-1-carboxylic acid (PubChem CID 18940697) has the molecular formula C27H32N2O2 and a molecular weight of 416.60 g/mol. Its IUPAC name is 2-[4-[(2,4-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl)methyl]phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(2,4-Dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl)methyl]phenyl]cyclohexane-1-carboxylic acid
PubChem CID18940697
Molecular FormulaC27H32N2O2
Molecular Weight416.60 g/mol
Exact Mass416.25
IUPAC Name2-[4-[(2,4-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl)methyl]phenyl]cyclohexane-1-carboxylic acid
SMILESCC1=CC(=NC2=C1C3=C(N2CC4=CC=C(C=C4)C5CCCCC5C(=O)O)CCCC3)C
InChIInChI=1S/C27H32N2O2/c1-17-15-18(2)28-26-25(17)23-9-5-6-10-24(23)29(26)16-19-11-13-20(14-12-19)21-7-3-4-8-22(21)27(30)31/h11-15,21-22H,3-10,16H2,1-2H3,(H,30,31)
InChIKeyLKGFYVJRPZCCGL-UHFFFAOYSA-N
XLogP6.20
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity631

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-Dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl)methyl]phenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[4-[(2,4-Dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl)methyl]phenyl]cyclohexane-1-carboxylic acid (CID 18940697) is 2-[4-[(2,4-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl)methyl]phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[4-[(2,4-Dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl)methyl]phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[4-[(2,4-Dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl)methyl]phenyl]cyclohexane-1-carboxylic acid is CC1=CC(=NC2=C1C3=C(N2CC4=CC=C(C=C4)C5CCCCC5C(=O)O)CCCC3)C.
What is the InChIKey of 2-[4-[(2,4-Dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl)methyl]phenyl]cyclohexane-1-carboxylic acid?
The InChIKey is LKGFYVJRPZCCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2/c1-17-15-18(2)28-26-25(17)23-9-5-6-10-24(23)29(26)16-19-11-13-20(14-12-19)21-7-3-4-8-22(21)27(30)31/h11-15,21-22H,3-10,16H2,1-2H3,(H,30,31).
What are the key properties of 2-[4-[(2,4-Dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl)methyl]phenyl]cyclohexane-1-carboxylic acid?
2-[4-[(2,4-Dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl)methyl]phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 416.60 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4-Dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl)methyl]phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 18940697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).