2-[2-cyclohexyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid

C26H35N3O3 — CID 68590668

IUPAC2-[2-cyclohexyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESCC1CCN(C(=O)c2ccc3c(c2)c2c(n3CC(=O)O)CCN(C3CCCCC3)C2)CC1
InChIInChI=1S/C26H35N3O3/c1-18-9-12-27(13-10-18)26(32)19-7-8-23-21(15-19)22-16-28(20-5-3-2-4-6-20)14-11-24(22)29(23)17-25(30)31/h7-8,15,18,20H,2-6,9-14,16-17H2,1H3,(H,30,31)
InChIKeyOVSWZBBZVCGMFX-UHFFFAOYSA-N
MW437.58 g/mol
LogP4.29
Rot. Bonds4

About 2-[2-cyclohexyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid

2-[2-cyclohexyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (PubChem CID 68590668) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 2-[2-cyclohexyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-cyclohexyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
PubChem CID68590668
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name2-[2-cyclohexyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESCC1CCN(C(=O)c2ccc3c(c2)c2c(n3CC(=O)O)CCN(C3CCCCC3)C2)CC1
InChIInChI=1S/C26H35N3O3/c1-18-9-12-27(13-10-18)26(32)19-7-8-23-21(15-19)22-16-28(20-5-3-2-4-6-20)14-11-24(22)29(23)17-25(30)31/h7-8,15,18,20H,2-6,9-14,16-17H2,1H3,(H,30,31)
InChIKeyOVSWZBBZVCGMFX-UHFFFAOYSA-N
XLogP4.29
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[2-cyclohexyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The IUPAC name of 2-[2-cyclohexyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (CID 68590668) is 2-[2-cyclohexyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-cyclohexyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The canonical SMILES for 2-[2-cyclohexyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is CC1CCN(C(=O)c2ccc3c(c2)c2c(n3CC(=O)O)CCN(C3CCCCC3)C2)CC1.
What is the InChIKey of 2-[2-cyclohexyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The InChIKey is OVSWZBBZVCGMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-18-9-12-27(13-10-18)26(32)19-7-8-23-21(15-19)22-16-28(20-5-3-2-4-6-20)14-11-24(22)29(23)17-25(30)31/h7-8,15,18,20H,2-6,9-14,16-17H2,1H3,(H,30,31).
What are the key properties of 2-[2-cyclohexyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
2-[2-cyclohexyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid has a molecular weight of 437.58 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclohexyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is sourced from PubChem (CID 68590668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).