(2R)-5-benzyl-2-methyl-2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium

C22H27N2+ — CID 1426513

IUPAC(2R)-5-benzyl-2-methyl-2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium
SMILESCC(C)[N@+]1(C)CCc2c(c3ccccc3n2Cc2ccccc2)C1
InChIInChI=1S/C22H27N2/c1-17(2)24(3)14-13-22-20(16-24)19-11-7-8-12-21(19)23(22)15-18-9-5-4-6-10-18/h4-12,17H,13-16H2,1-3H3/q+1/t24-/m1/s1
InChIKeyDZUCQBYWBBOHDD-XMMPIXPASA-N
MW319.47 g/mol
LogP4.60
Rot. Bonds3

About (2R)-5-benzyl-2-methyl-2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium

(2R)-5-benzyl-2-methyl-2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium (PubChem CID 1426513) has the molecular formula C22H27N2+ and a molecular weight of 319.47 g/mol. Its IUPAC name is (2R)-5-benzyl-2-methyl-2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium.

Molecular Properties

Compound Name(2R)-5-benzyl-2-methyl-2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium
PubChem CID1426513
Molecular FormulaC22H27N2+
Molecular Weight319.47 g/mol
Exact Mass319.22
IUPAC Name(2R)-5-benzyl-2-methyl-2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium
SMILESCC(C)[N@+]1(C)CCc2c(c3ccccc3n2Cc2ccccc2)C1
InChIInChI=1S/C22H27N2/c1-17(2)24(3)14-13-22-20(16-24)19-11-7-8-12-21(19)23(22)15-18-9-5-4-6-10-18/h4-12,17H,13-16H2,1-3H3/q+1/t24-/m1/s1
InChIKeyDZUCQBYWBBOHDD-XMMPIXPASA-N
XLogP4.60
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-benzyl-2-methyl-2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium?
The IUPAC name of (2R)-5-benzyl-2-methyl-2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium (CID 1426513) is (2R)-5-benzyl-2-methyl-2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium.
What is the SMILES notation for (2R)-5-benzyl-2-methyl-2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium?
The canonical SMILES for (2R)-5-benzyl-2-methyl-2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium is CC(C)[N@+]1(C)CCc2c(c3ccccc3n2Cc2ccccc2)C1.
What is the InChIKey of (2R)-5-benzyl-2-methyl-2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium?
The InChIKey is DZUCQBYWBBOHDD-XMMPIXPASA-N. The full InChI is InChI=1S/C22H27N2/c1-17(2)24(3)14-13-22-20(16-24)19-11-7-8-12-21(19)23(22)15-18-9-5-4-6-10-18/h4-12,17H,13-16H2,1-3H3/q+1/t24-/m1/s1.
What are the key properties of (2R)-5-benzyl-2-methyl-2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium?
(2R)-5-benzyl-2-methyl-2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium has a molecular weight of 319.47 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-benzyl-2-methyl-2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium is sourced from PubChem (CID 1426513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).