2,5-dimethyl-N-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-6-amine

C20H25N3 — CID 76581890

IUPAC2,5-dimethyl-N-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-6-amine
SMILESCc1ccc(Nc2cccc3c2N(C)C2CCN(C)CC32)cc1
InChIInChI=1S/C20H25N3/c1-14-7-9-15(10-8-14)21-18-6-4-5-16-17-13-22(2)12-11-19(17)23(3)20(16)18/h4-10,17,19,21H,11-13H2,1-3H3
InChIKeySRDCLNPUFYNMPI-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.98
Rot. Bonds2

About 2,5-dimethyl-N-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-6-amine

2,5-dimethyl-N-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-6-amine (PubChem CID 76581890) has the molecular formula C20H25N3 and a molecular weight of 307.44 g/mol. Its IUPAC name is 2,5-dimethyl-N-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-6-amine.

Molecular Properties

Compound Name2,5-dimethyl-N-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-6-amine
PubChem CID76581890
Molecular FormulaC20H25N3
Molecular Weight307.44 g/mol
Exact Mass307.20
IUPAC Name2,5-dimethyl-N-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-6-amine
SMILESCc1ccc(Nc2cccc3c2N(C)C2CCN(C)CC32)cc1
InChIInChI=1S/C20H25N3/c1-14-7-9-15(10-8-14)21-18-6-4-5-16-17-13-22(2)12-11-19(17)23(3)20(16)18/h4-10,17,19,21H,11-13H2,1-3H3
InChIKeySRDCLNPUFYNMPI-UHFFFAOYSA-N
XLogP3.98
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-6-amine?
The IUPAC name of 2,5-dimethyl-N-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-6-amine (CID 76581890) is 2,5-dimethyl-N-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-6-amine.
What is the SMILES notation for 2,5-dimethyl-N-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-6-amine?
The canonical SMILES for 2,5-dimethyl-N-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-6-amine is Cc1ccc(Nc2cccc3c2N(C)C2CCN(C)CC32)cc1.
What is the InChIKey of 2,5-dimethyl-N-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-6-amine?
The InChIKey is SRDCLNPUFYNMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3/c1-14-7-9-15(10-8-14)21-18-6-4-5-16-17-13-22(2)12-11-19(17)23(3)20(16)18/h4-10,17,19,21H,11-13H2,1-3H3.
What are the key properties of 2,5-dimethyl-N-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-6-amine?
2,5-dimethyl-N-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-6-amine has a molecular weight of 307.44 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-(4-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-6-amine is sourced from PubChem (CID 76581890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).