5-[(2S)-2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole

C25H31N3O — CID 90042266

IUPAC5-[(2S)-2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc2c(c1)c1c(n2C[C@@H](OCC2CCC2)c2ccncc2)CCN(C)C1
InChIInChI=1S/C25H31N3O/c1-18-6-7-23-21(14-18)22-15-27(2)13-10-24(22)28(23)16-25(20-8-11-26-12-9-20)29-17-19-4-3-5-19/h6-9,11-12,14,19,25H,3-5,10,13,15-17H2,1-2H3/t25-/m1/s1
InChIKeyCTDXGPYUCJOQAF-RUZDIDTESA-N
MW389.54 g/mol
LogP4.89
Rot. Bonds6

About 5-[(2S)-2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole

5-[(2S)-2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 90042266) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is 5-[(2S)-2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name5-[(2S)-2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID90042266
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name5-[(2S)-2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc2c(c1)c1c(n2C[C@@H](OCC2CCC2)c2ccncc2)CCN(C)C1
InChIInChI=1S/C25H31N3O/c1-18-6-7-23-21(14-18)22-15-27(2)13-10-24(22)28(23)16-25(20-8-11-26-12-9-20)29-17-19-4-3-5-19/h6-9,11-12,14,19,25H,3-5,10,13,15-17H2,1-2H3/t25-/m1/s1
InChIKeyCTDXGPYUCJOQAF-RUZDIDTESA-N
XLogP4.89
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.89
H-Bond Donors ≤ 50
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 5-[(2S)-2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 5-[(2S)-2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 90042266) is 5-[(2S)-2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 5-[(2S)-2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 5-[(2S)-2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole is Cc1ccc2c(c1)c1c(n2C[C@@H](OCC2CCC2)c2ccncc2)CCN(C)C1.
What is the InChIKey of 5-[(2S)-2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is CTDXGPYUCJOQAF-RUZDIDTESA-N. The full InChI is InChI=1S/C25H31N3O/c1-18-6-7-23-21(14-18)22-15-27(2)13-10-24(22)28(23)16-25(20-8-11-26-12-9-20)29-17-19-4-3-5-19/h6-9,11-12,14,19,25H,3-5,10,13,15-17H2,1-2H3/t25-/m1/s1.
What are the key properties of 5-[(2S)-2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
5-[(2S)-2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 389.54 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 90042266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).