2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid

C27H28N2O2 — CID 15337056

IUPAC2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid
SMILESCc1cc(C)c2c3ccccc3n(Cc3ccc(C(C(=O)O)C4CCCC4)cc3)c2n1
InChIInChI=1S/C27H28N2O2/c1-17-15-18(2)28-26-24(17)22-9-5-6-10-23(22)29(26)16-19-11-13-21(14-12-19)25(27(30)31)20-7-3-4-8-20/h5-6,9-15,20,25H,3-4,7-8,16H2,1-2H3,(H,30,31)
InChIKeyNFIZTWSBELJEBA-UHFFFAOYSA-N
MW412.53 g/mol
LogP6.21
Rot. Bonds5

About 2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid

2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid (PubChem CID 15337056) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid
PubChem CID15337056
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid
SMILESCc1cc(C)c2c3ccccc3n(Cc3ccc(C(C(=O)O)C4CCCC4)cc3)c2n1
InChIInChI=1S/C27H28N2O2/c1-17-15-18(2)28-26-24(17)22-9-5-6-10-23(22)29(26)16-19-11-13-21(14-12-19)25(27(30)31)20-7-3-4-8-20/h5-6,9-15,20,25H,3-4,7-8,16H2,1-2H3,(H,30,31)
InChIKeyNFIZTWSBELJEBA-UHFFFAOYSA-N
XLogP6.21
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid?
The IUPAC name of 2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid (CID 15337056) is 2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid is Cc1cc(C)c2c3ccccc3n(Cc3ccc(C(C(=O)O)C4CCCC4)cc3)c2n1.
What is the InChIKey of 2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid?
The InChIKey is NFIZTWSBELJEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-17-15-18(2)28-26-24(17)22-9-5-6-10-23(22)29(26)16-19-11-13-21(14-12-19)25(27(30)31)20-7-3-4-8-20/h5-6,9-15,20,25H,3-4,7-8,16H2,1-2H3,(H,30,31).
What are the key properties of 2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid?
2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid has a molecular weight of 412.53 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 15337056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).