2,8-dimethyl-5-[(E)-2-pyridin-4-ylbut-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

C22H25N3 — CID 59455070

IUPAC2,8-dimethyl-5-[(E)-2-pyridin-4-ylbut-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCC/C(=C\n1c2c(c3cc(C)ccc31)CN(C)CC2)c1ccncc1
InChIInChI=1S/C22H25N3/c1-4-17(18-7-10-23-11-8-18)14-25-21-6-5-16(2)13-19(21)20-15-24(3)12-9-22(20)25/h5-8,10-11,13-14H,4,9,12,15H2,1-3H3/b17-14+
InChIKeyLYDXZNINVCEERC-SAPNQHFASA-N
MW331.46 g/mol
LogP4.74
Rot. Bonds3

About 2,8-dimethyl-5-[(E)-2-pyridin-4-ylbut-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

2,8-dimethyl-5-[(E)-2-pyridin-4-ylbut-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 59455070) has the molecular formula C22H25N3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2,8-dimethyl-5-[(E)-2-pyridin-4-ylbut-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2,8-dimethyl-5-[(E)-2-pyridin-4-ylbut-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID59455070
Molecular FormulaC22H25N3
Molecular Weight331.46 g/mol
Exact Mass331.20
IUPAC Name2,8-dimethyl-5-[(E)-2-pyridin-4-ylbut-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCC/C(=C\n1c2c(c3cc(C)ccc31)CN(C)CC2)c1ccncc1
InChIInChI=1S/C22H25N3/c1-4-17(18-7-10-23-11-8-18)14-25-21-6-5-16(2)13-19(21)20-15-24(3)12-9-22(20)25/h5-8,10-11,13-14H,4,9,12,15H2,1-3H3/b17-14+
InChIKeyLYDXZNINVCEERC-SAPNQHFASA-N
XLogP4.74
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-5-[(E)-2-pyridin-4-ylbut-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 2,8-dimethyl-5-[(E)-2-pyridin-4-ylbut-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 59455070) is 2,8-dimethyl-5-[(E)-2-pyridin-4-ylbut-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 2,8-dimethyl-5-[(E)-2-pyridin-4-ylbut-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2,8-dimethyl-5-[(E)-2-pyridin-4-ylbut-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is CC/C(=C\n1c2c(c3cc(C)ccc31)CN(C)CC2)c1ccncc1.
What is the InChIKey of 2,8-dimethyl-5-[(E)-2-pyridin-4-ylbut-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is LYDXZNINVCEERC-SAPNQHFASA-N. The full InChI is InChI=1S/C22H25N3/c1-4-17(18-7-10-23-11-8-18)14-25-21-6-5-16(2)13-19(21)20-15-24(3)12-9-22(20)25/h5-8,10-11,13-14H,4,9,12,15H2,1-3H3/b17-14+.
What are the key properties of 2,8-dimethyl-5-[(E)-2-pyridin-4-ylbut-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
2,8-dimethyl-5-[(E)-2-pyridin-4-ylbut-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 331.46 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-5-[(E)-2-pyridin-4-ylbut-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 59455070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).