2-hydroxy-2-[2-methyl-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetaldehyde

C15H21N3O2 — CID 177208704

IUPAC2-hydroxy-2-[2-methyl-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetaldehyde
SMILESCNc1cccc2c1N(C(O)C=O)C1CCN(C)CC21
InChIInChI=1S/C15H21N3O2/c1-16-12-5-3-4-10-11-8-17(2)7-6-13(11)18(15(10)12)14(20)9-19/h3-5,9,11,13-14,16,20H,6-8H2,1-2H3
InChIKeyJCZUCANCGSNKGN-UHFFFAOYSA-N
MW275.35 g/mol
LogP0.85
Rot. Bonds3

About 2-hydroxy-2-[2-methyl-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetaldehyde

2-hydroxy-2-[2-methyl-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetaldehyde (PubChem CID 177208704) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-hydroxy-2-[2-methyl-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-hydroxy-2-[2-methyl-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetaldehyde
PubChem CID177208704
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name2-hydroxy-2-[2-methyl-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetaldehyde
SMILESCNc1cccc2c1N(C(O)C=O)C1CCN(C)CC21
InChIInChI=1S/C15H21N3O2/c1-16-12-5-3-4-10-11-8-17(2)7-6-13(11)18(15(10)12)14(20)9-19/h3-5,9,11,13-14,16,20H,6-8H2,1-2H3
InChIKeyJCZUCANCGSNKGN-UHFFFAOYSA-N
XLogP0.85
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[2-ethyl-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-hydroxyacetaldehyde
CID 177208289
2-[6-(methylamino)-2-propan-2-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]propanal
CID 177208147
2,5-dimethyl-N-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-6-amine
CID 76581890
2-[2-[4-(4-fluorophenyl)butyl]-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetaldehyde
CID 155443407
12-methyl-4-thia-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 177208384
2,2-dihydroxy-12-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;ethane
CID 177208472
(2S,7R)-5-methyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-8,10,12(21),14,16,18-hexaene
CID 126700323
2-(methylamino)-N-(1-methylpyrrolidin-3-yl)benzamide
CID 54949890
N-(5-hydroxy-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-9-yl)formamide
CID 143660640
methyl (4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate
CID 933122
(4aS,9bS)-N-(2-methoxyphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 6599387
methyl 4-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 177208120

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-methyl-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetaldehyde?
The IUPAC name of 2-hydroxy-2-[2-methyl-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetaldehyde (CID 177208704) is 2-hydroxy-2-[2-methyl-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetaldehyde.
What is the SMILES notation for 2-hydroxy-2-[2-methyl-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetaldehyde?
The canonical SMILES for 2-hydroxy-2-[2-methyl-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetaldehyde is CNc1cccc2c1N(C(O)C=O)C1CCN(C)CC21.
What is the InChIKey of 2-hydroxy-2-[2-methyl-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetaldehyde?
The InChIKey is JCZUCANCGSNKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-16-12-5-3-4-10-11-8-17(2)7-6-13(11)18(15(10)12)14(20)9-19/h3-5,9,11,13-14,16,20H,6-8H2,1-2H3.
What are the key properties of 2-hydroxy-2-[2-methyl-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetaldehyde?
2-hydroxy-2-[2-methyl-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetaldehyde has a molecular weight of 275.35 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-methyl-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetaldehyde is sourced from PubChem (CID 177208704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).