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

C27H28N2O2 — CID 11037043

IUPAC(2S)-2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid
SMILESCC1=CC(=NC2=C1C3=CC=CC=C3N2CC4=CC=C(C=C4)[C@H](C5CCCC5)C(=O)O)C
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)/t25-/m0/s1
InChIKeyNFIZTWSBELJEBA-VWLOTQADSA-N
MW412.50 g/mol
LogP6.70
Rot. Bonds5

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

(2S)-2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid (PubChem CID 11037043) has the molecular formula C27H28N2O2 and a molecular weight of 412.50 g/mol. Its IUPAC name is (2S)-2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid
PubChem CID11037043
Molecular FormulaC27H28N2O2
Molecular Weight412.50 g/mol
Exact Mass412.22
IUPAC Name(2S)-2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid
SMILESCC1=CC(=NC2=C1C3=CC=CC=C3N2CC4=CC=C(C=C4)[C@H](C5CCCC5)C(=O)O)C
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)/t25-/m0/s1
InChIKeyNFIZTWSBELJEBA-VWLOTQADSA-N
XLogP6.70
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity625

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.50
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid?
The IUPAC name of (2S)-2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid (CID 11037043) is (2S)-2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid.
What is the SMILES notation for (2S)-2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid?
The canonical SMILES for (2S)-2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid is CC1=CC(=NC2=C1C3=CC=CC=C3N2CC4=CC=C(C=C4)[C@H](C5CCCC5)C(=O)O)C.
What is the InChIKey of (2S)-2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid?
The InChIKey is NFIZTWSBELJEBA-VWLOTQADSA-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)/t25-/m0/s1.
What are the key properties of (2S)-2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid?
(2S)-2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid has a molecular weight of 412.50 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 11037043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).