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

C18H27N3O — CID 177208147

IUPAC2-[6-(methylamino)-2-propan-2-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]propanal
SMILESCNc1cccc2c1N(C(C)C=O)C1CCN(C(C)C)CC21
InChIInChI=1S/C18H27N3O/c1-12(2)20-9-8-17-15(10-20)14-6-5-7-16(19-4)18(14)21(17)13(3)11-22/h5-7,11-13,15,17,19H,8-10H2,1-4H3
InChIKeyIEEKOQHNOIGHQJ-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.70
Rot. Bonds4

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

2-[6-(methylamino)-2-propan-2-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]propanal (PubChem CID 177208147) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 2-[6-(methylamino)-2-propan-2-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]propanal.

Molecular Properties

Compound Name2-[6-(methylamino)-2-propan-2-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]propanal
PubChem CID177208147
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name2-[6-(methylamino)-2-propan-2-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]propanal
SMILESCNc1cccc2c1N(C(C)C=O)C1CCN(C(C)C)CC21
InChIInChI=1S/C18H27N3O/c1-12(2)20-9-8-17-15(10-20)14-6-5-7-16(19-4)18(14)21(17)13(3)11-22/h5-7,11-13,15,17,19H,8-10H2,1-4H3
InChIKeyIEEKOQHNOIGHQJ-UHFFFAOYSA-N
XLogP2.70
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-(methylamino)-2-propan-2-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]propanal?
The IUPAC name of 2-[6-(methylamino)-2-propan-2-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]propanal (CID 177208147) is 2-[6-(methylamino)-2-propan-2-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]propanal.
What is the SMILES notation for 2-[6-(methylamino)-2-propan-2-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]propanal?
The canonical SMILES for 2-[6-(methylamino)-2-propan-2-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]propanal is CNc1cccc2c1N(C(C)C=O)C1CCN(C(C)C)CC21.
What is the InChIKey of 2-[6-(methylamino)-2-propan-2-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]propanal?
The InChIKey is IEEKOQHNOIGHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-12(2)20-9-8-17-15(10-20)14-6-5-7-16(19-4)18(14)21(17)13(3)11-22/h5-7,11-13,15,17,19H,8-10H2,1-4H3.
What are the key properties of 2-[6-(methylamino)-2-propan-2-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]propanal?
2-[6-(methylamino)-2-propan-2-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]propanal has a molecular weight of 301.43 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(methylamino)-2-propan-2-yl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]propanal is sourced from PubChem (CID 177208147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).