2-[6-(dimethylamino)-9b-methyl-2-[3-(4-methylphenoxy)propyl]-1,3,4,4a-tetrahydropyrido[4,3-b]indol-5-yl]acetaldehyde

C26H35N3O2 — CID 170087045

IUPAC2-[6-(dimethylamino)-9b-methyl-2-[3-(4-methylphenoxy)propyl]-1,3,4,4a-tetrahydropyrido[4,3-b]indol-5-yl]acetaldehyde
SMILESCc1ccc(OCCCN2CCC3N(CC=O)c4c(N(C)C)cccc4C3(C)C2)cc1
InChIInChI=1S/C26H35N3O2/c1-20-9-11-21(12-10-20)31-18-6-14-28-15-13-24-26(2,19-28)22-7-5-8-23(27(3)4)25(22)29(24)16-17-30/h5,7-12,17,24H,6,13-16,18-19H2,1-4H3
InChIKeyFZVOWUBZOCRFRN-UHFFFAOYSA-N
MW421.59 g/mol
LogP3.88
Rot. Bonds8

About 2-[6-(dimethylamino)-9b-methyl-2-[3-(4-methylphenoxy)propyl]-1,3,4,4a-tetrahydropyrido[4,3-b]indol-5-yl]acetaldehyde

2-[6-(dimethylamino)-9b-methyl-2-[3-(4-methylphenoxy)propyl]-1,3,4,4a-tetrahydropyrido[4,3-b]indol-5-yl]acetaldehyde (PubChem CID 170087045) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 2-[6-(dimethylamino)-9b-methyl-2-[3-(4-methylphenoxy)propyl]-1,3,4,4a-tetrahydropyrido[4,3-b]indol-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[6-(dimethylamino)-9b-methyl-2-[3-(4-methylphenoxy)propyl]-1,3,4,4a-tetrahydropyrido[4,3-b]indol-5-yl]acetaldehyde
PubChem CID170087045
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name2-[6-(dimethylamino)-9b-methyl-2-[3-(4-methylphenoxy)propyl]-1,3,4,4a-tetrahydropyrido[4,3-b]indol-5-yl]acetaldehyde
SMILESCc1ccc(OCCCN2CCC3N(CC=O)c4c(N(C)C)cccc4C3(C)C2)cc1
InChIInChI=1S/C26H35N3O2/c1-20-9-11-21(12-10-20)31-18-6-14-28-15-13-24-26(2,19-28)22-7-5-8-23(27(3)4)25(22)29(24)16-17-30/h5,7-12,17,24H,6,13-16,18-19H2,1-4H3
InChIKeyFZVOWUBZOCRFRN-UHFFFAOYSA-N
XLogP3.88
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(10R,15S)-12-[3-(4-fluorophenoxy)propyl]-4,10-dimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 169306316
N-methyl-N-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]methanesulfonamide
CID 23560169
3,3-dimethyl-1-[3-[4-(4-methylphenyl)phenoxy]propyl]piperidine
CID 91162955
5-fluoro-2-[3-[(10R)-10-methyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzonitrile
CID 178095474
1-ethyl-4-[3-(4-methylphenoxy)propyl]piperazine
CID 170591311
cyclopentane;[1-[3-(4-methylphenoxy)propyl]piperidin-4-yl]-phenylmethanol
CID 144757762
(3R)-3-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 2181992
2-[4-[3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanamine
CID 19018057
7'-methyl-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9177923
N,N-dimethyl-2-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]ethanamine
CID 118464703
3-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 110251023
7'-chloro-1'-[3-(4-methylphenoxy)propyl]spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9178183

Frequently Asked Questions

What is the IUPAC name of 2-[6-(dimethylamino)-9b-methyl-2-[3-(4-methylphenoxy)propyl]-1,3,4,4a-tetrahydropyrido[4,3-b]indol-5-yl]acetaldehyde?
The IUPAC name of 2-[6-(dimethylamino)-9b-methyl-2-[3-(4-methylphenoxy)propyl]-1,3,4,4a-tetrahydropyrido[4,3-b]indol-5-yl]acetaldehyde (CID 170087045) is 2-[6-(dimethylamino)-9b-methyl-2-[3-(4-methylphenoxy)propyl]-1,3,4,4a-tetrahydropyrido[4,3-b]indol-5-yl]acetaldehyde.
What is the SMILES notation for 2-[6-(dimethylamino)-9b-methyl-2-[3-(4-methylphenoxy)propyl]-1,3,4,4a-tetrahydropyrido[4,3-b]indol-5-yl]acetaldehyde?
The canonical SMILES for 2-[6-(dimethylamino)-9b-methyl-2-[3-(4-methylphenoxy)propyl]-1,3,4,4a-tetrahydropyrido[4,3-b]indol-5-yl]acetaldehyde is Cc1ccc(OCCCN2CCC3N(CC=O)c4c(N(C)C)cccc4C3(C)C2)cc1.
What is the InChIKey of 2-[6-(dimethylamino)-9b-methyl-2-[3-(4-methylphenoxy)propyl]-1,3,4,4a-tetrahydropyrido[4,3-b]indol-5-yl]acetaldehyde?
The InChIKey is FZVOWUBZOCRFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-20-9-11-21(12-10-20)31-18-6-14-28-15-13-24-26(2,19-28)22-7-5-8-23(27(3)4)25(22)29(24)16-17-30/h5,7-12,17,24H,6,13-16,18-19H2,1-4H3.
What are the key properties of 2-[6-(dimethylamino)-9b-methyl-2-[3-(4-methylphenoxy)propyl]-1,3,4,4a-tetrahydropyrido[4,3-b]indol-5-yl]acetaldehyde?
2-[6-(dimethylamino)-9b-methyl-2-[3-(4-methylphenoxy)propyl]-1,3,4,4a-tetrahydropyrido[4,3-b]indol-5-yl]acetaldehyde has a molecular weight of 421.59 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(dimethylamino)-9b-methyl-2-[3-(4-methylphenoxy)propyl]-1,3,4,4a-tetrahydropyrido[4,3-b]indol-5-yl]acetaldehyde is sourced from PubChem (CID 170087045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).