(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'}

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

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Launch Full Analysis

Related Compounds

1-(5-benzyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one
CID 42883294
5-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole
CID 58146998
2-benzyl-5-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 141304369
9-benzyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 91115191
diethyl 2-(9-benzyl-1,2,3,4-tetrahydrocarbazol-2-yl)propanedioate
CID 54473969
5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;naphthalene-2,6-disulfonic acid
CID 52993145
5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-1-carbonitrile
CID 10566218
(2R)-1-(2,3-dihydro-1H-cyclopenta[b]indol-4-yl)propan-2-amine
CID 10220009
(2S)-1-(4-benzylpiperazin-1-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol
CID 2256274
1-benzylindole-2,3-diamine
CID 142192316
2,4-dibenzyl-1H-pyrrolo[3,4-b]indol-3-one
CID 134117126
ethyl 5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 25019455

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).