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

C24H30FN3O — CID 155443407

IUPAC2-[2-[4-(4-fluorophenyl)butyl]-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetaldehyde
SMILESCNc1cccc2c1N(CC=O)C1CCN(CCCCc3ccc(F)cc3)CC21
InChIInChI=1S/C24H30FN3O/c1-26-22-7-4-6-20-21-17-27(14-12-23(21)28(15-16-29)24(20)22)13-3-2-5-18-8-10-19(25)11-9-18/h4,6-11,16,21,23,26H,2-3,5,12-15,17H2,1H3
InChIKeyWSIQSQSKCAKIJD-UHFFFAOYSA-N
MW395.52 g/mol
LogP4.07
Rot. Bonds8

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

2-[2-[4-(4-fluorophenyl)butyl]-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetaldehyde (PubChem CID 155443407) has the molecular formula C24H30FN3O and a molecular weight of 395.52 g/mol. Its IUPAC name is 2-[2-[4-(4-fluorophenyl)butyl]-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-[4-(4-fluorophenyl)butyl]-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetaldehyde
PubChem CID155443407
Molecular FormulaC24H30FN3O
Molecular Weight395.52 g/mol
Exact Mass395.24
IUPAC Name2-[2-[4-(4-fluorophenyl)butyl]-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetaldehyde
SMILESCNc1cccc2c1N(CC=O)C1CCN(CCCCc3ccc(F)cc3)CC21
InChIInChI=1S/C24H30FN3O/c1-26-22-7-4-6-20-21-17-27(14-12-23(21)28(15-16-29)24(20)22)13-3-2-5-18-8-10-19(25)11-9-18/h4,6-11,16,21,23,26H,2-3,5,12-15,17H2,1H3
InChIKeyWSIQSQSKCAKIJD-UHFFFAOYSA-N
XLogP4.07
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[4-(4-fluorophenyl)butyl]-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-ethyl-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-hydroxyacetaldehyde
CID 177208289
1-(4-fluorophenyl)-4-[(10R,15R)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
CID 90655125
1-(4-fluorophenyl)-4-[(10R,15S)-4-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
CID 175665310
1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]butan-1-one
CID 130184869
(11R,16S)-14-[2-(4-fluorophenyl)ethyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 21302519
12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 142522293
(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 130289280
(10R)-12-[3-(4-fluorophenoxy)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 70253794
2-hydroxy-2-[2-methyl-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetaldehyde
CID 177208704
4-(4-ethyl-3,3-dihydroxy-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)-1-(4-fluorophenyl)butan-1-one
CID 177041318
2-[6-(methylamino)-2-propan-2-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]propanal
CID 177208147
4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)butan-1-one
CID 153415795

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-fluorophenyl)butyl]-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetaldehyde?
The IUPAC name of 2-[2-[4-(4-fluorophenyl)butyl]-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetaldehyde (CID 155443407) is 2-[2-[4-(4-fluorophenyl)butyl]-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetaldehyde.
What is the SMILES notation for 2-[2-[4-(4-fluorophenyl)butyl]-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetaldehyde?
The canonical SMILES for 2-[2-[4-(4-fluorophenyl)butyl]-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetaldehyde is CNc1cccc2c1N(CC=O)C1CCN(CCCCc3ccc(F)cc3)CC21.
What is the InChIKey of 2-[2-[4-(4-fluorophenyl)butyl]-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetaldehyde?
The InChIKey is WSIQSQSKCAKIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O/c1-26-22-7-4-6-20-21-17-27(14-12-23(21)28(15-16-29)24(20)22)13-3-2-5-18-8-10-19(25)11-9-18/h4,6-11,16,21,23,26H,2-3,5,12-15,17H2,1H3.
What are the key properties of 2-[2-[4-(4-fluorophenyl)butyl]-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetaldehyde?
2-[2-[4-(4-fluorophenyl)butyl]-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetaldehyde has a molecular weight of 395.52 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-fluorophenyl)butyl]-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetaldehyde is sourced from PubChem (CID 155443407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).