2,5-dimethyl-8-[(Z)-2-phenylprop-1-enyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole

C22H26N2 — CID 59951485

IUPAC2,5-dimethyl-8-[(Z)-2-phenylprop-1-enyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
SMILESC/C(=C/c1ccc2c(c1)C1CN(C)CCC1N2C)c1ccccc1
InChIInChI=1S/C22H26N2/c1-16(18-7-5-4-6-8-18)13-17-9-10-21-19(14-17)20-15-23(2)12-11-22(20)24(21)3/h4-10,13-14,20,22H,11-12,15H2,1-3H3/b16-13-
InChIKeyXZESKMAYMPXKMI-SSZFMOIBSA-N
MW318.46 g/mol
LogP4.48
Rot. Bonds2

About 2,5-dimethyl-8-[(Z)-2-phenylprop-1-enyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole

2,5-dimethyl-8-[(Z)-2-phenylprop-1-enyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (PubChem CID 59951485) has the molecular formula C22H26N2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 2,5-dimethyl-8-[(Z)-2-phenylprop-1-enyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2,5-dimethyl-8-[(Z)-2-phenylprop-1-enyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
PubChem CID59951485
Molecular FormulaC22H26N2
Molecular Weight318.46 g/mol
Exact Mass318.21
IUPAC Name2,5-dimethyl-8-[(Z)-2-phenylprop-1-enyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
SMILESC/C(=C/c1ccc2c(c1)C1CN(C)CCC1N2C)c1ccccc1
InChIInChI=1S/C22H26N2/c1-16(18-7-5-4-6-8-18)13-17-9-10-21-19(14-17)20-15-23(2)12-11-22(20)24(21)3/h4-10,13-14,20,22H,11-12,15H2,1-3H3/b16-13-
InChIKeyXZESKMAYMPXKMI-SSZFMOIBSA-N
XLogP4.48
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-8-[(Z)-2-phenylprop-1-enyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 2,5-dimethyl-8-[(Z)-2-phenylprop-1-enyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (CID 59951485) is 2,5-dimethyl-8-[(Z)-2-phenylprop-1-enyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 2,5-dimethyl-8-[(Z)-2-phenylprop-1-enyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2,5-dimethyl-8-[(Z)-2-phenylprop-1-enyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole is C/C(=C/c1ccc2c(c1)C1CN(C)CCC1N2C)c1ccccc1.
What is the InChIKey of 2,5-dimethyl-8-[(Z)-2-phenylprop-1-enyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The InChIKey is XZESKMAYMPXKMI-SSZFMOIBSA-N. The full InChI is InChI=1S/C22H26N2/c1-16(18-7-5-4-6-8-18)13-17-9-10-21-19(14-17)20-15-23(2)12-11-22(20)24(21)3/h4-10,13-14,20,22H,11-12,15H2,1-3H3/b16-13-.
What are the key properties of 2,5-dimethyl-8-[(Z)-2-phenylprop-1-enyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
2,5-dimethyl-8-[(Z)-2-phenylprop-1-enyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole has a molecular weight of 318.46 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-8-[(Z)-2-phenylprop-1-enyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 59951485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).