1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(oxolan-2-yl)ethanone

C21H27ClN2O2 — CID 71558970

IUPAC1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(oxolan-2-yl)ethanone
SMILESCC(C)CC1c2[nH]c3ccc(Cl)cc3c2CCN1C(=O)CC1CCCO1
InChIInChI=1S/C21H27ClN2O2/c1-13(2)10-19-21-16(17-11-14(22)5-6-18(17)23-21)7-8-24(19)20(25)12-15-4-3-9-26-15/h5-6,11,13,15,19,23H,3-4,7-10,12H2,1-2H3
InChIKeyRXZJULDGUVEGNQ-UHFFFAOYSA-N
MW374.91 g/mol
LogP4.86
Rot. Bonds4

About 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(oxolan-2-yl)ethanone

1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(oxolan-2-yl)ethanone (PubChem CID 71558970) has the molecular formula C21H27ClN2O2 and a molecular weight of 374.91 g/mol. Its IUPAC name is 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(oxolan-2-yl)ethanone.

Molecular Properties

Compound Name1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(oxolan-2-yl)ethanone
PubChem CID71558970
Molecular FormulaC21H27ClN2O2
Molecular Weight374.91 g/mol
Exact Mass374.18
IUPAC Name1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(oxolan-2-yl)ethanone
SMILESCC(C)CC1c2[nH]c3ccc(Cl)cc3c2CCN1C(=O)CC1CCCO1
InChIInChI=1S/C21H27ClN2O2/c1-13(2)10-19-21-16(17-11-14(22)5-6-18(17)23-21)7-8-24(19)20(25)12-15-4-3-9-26-15/h5-6,11,13,15,19,23H,3-4,7-10,12H2,1-2H3
InChIKeyRXZJULDGUVEGNQ-UHFFFAOYSA-N
XLogP4.86
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.91
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(oxolan-2-yl)ethanone?
The IUPAC name of 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(oxolan-2-yl)ethanone (CID 71558970) is 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(oxolan-2-yl)ethanone.
What is the SMILES notation for 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(oxolan-2-yl)ethanone?
The canonical SMILES for 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(oxolan-2-yl)ethanone is CC(C)CC1c2[nH]c3ccc(Cl)cc3c2CCN1C(=O)CC1CCCO1.
What is the InChIKey of 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(oxolan-2-yl)ethanone?
The InChIKey is RXZJULDGUVEGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O2/c1-13(2)10-19-21-16(17-11-14(22)5-6-18(17)23-21)7-8-24(19)20(25)12-15-4-3-9-26-15/h5-6,11,13,15,19,23H,3-4,7-10,12H2,1-2H3.
What are the key properties of 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(oxolan-2-yl)ethanone?
1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(oxolan-2-yl)ethanone has a molecular weight of 374.91 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(oxolan-2-yl)ethanone is sourced from PubChem (CID 71558970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).