2-cycloheptyl-2-[4-[(2-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid

C28H34N2O2 — CID 22896608

About 2-cycloheptyl-2-[4-[(2-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid

2-cycloheptyl-2-[4-[(2-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid (PubChem CID 22896608) has the molecular formula C28H34N2O2 and a molecular weight of 430.59 g/mol. Its IUPAC name is 2-cycloheptyl-2-[4-[(2-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-cycloheptyl-2-[4-[(2-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid
• PubChem CID: 22896608
• Molecular Formula: C28H34N2O2
• Molecular Weight: 430.59 g/mol
• Exact Mass: 430.26
• IUPAC Name: 2-cycloheptyl-2-[4-[(2-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid
• SMILES: Cc1ccc2c3c(n(Cc4ccc(C(C(=O)O)C5CCCCCC5)cc4)c2n1)CCCC3
• InChI: InChI=1S/C28H34N2O2/c1-19-12-17-24-23-10-6-7-11-25(23)30(27(24)29-19)18-20-13-15-22(16-14-20)26(28(31)32)21-8-4-2-3-5-9-21/h12-17,21,26H,2-11,18H2,1H3,(H,31,32)
• InChIKey: IMDVPWMVJYXREU-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 55.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.59
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-2-[4-[(2-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid?

The IUPAC name of 2-cycloheptyl-2-[4-[(2-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid (CID 22896608) is 2-cycloheptyl-2-[4-[(2-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid.

What is the SMILES notation for 2-cycloheptyl-2-[4-[(2-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid?

The canonical SMILES for 2-cycloheptyl-2-[4-[(2-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid is Cc1ccc2c3c(n(Cc4ccc(C(C(=O)O)C5CCCCCC5)cc4)c2n1)CCCC3.

What is the InChIKey of 2-cycloheptyl-2-[4-[(2-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid?

The InChIKey is IMDVPWMVJYXREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O2/c1-19-12-17-24-23-10-6-7-11-25(23)30(27(24)29-19)18-20-13-15-22(16-14-20)26(28(31)32)21-8-4-2-3-5-9-21/h12-17,21,26H,2-11,18H2,1H3,(H,31,32).

What are the key properties of 2-cycloheptyl-2-[4-[(2-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid?

2-cycloheptyl-2-[4-[(2-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid has a molecular weight of 430.59 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cycloheptyl-2-[4-[(2-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-9-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 22896608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).