3,9-dimethyl-6-[(Z)-2-pyridin-4-ylprop-1-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole

C22H25N3 — CID 46190719

IUPAC3,9-dimethyl-6-[(Z)-2-pyridin-4-ylprop-1-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESC/C(=C/n1c2c(c3cc(C)ccc31)CCN(C)CC2)c1ccncc1
InChIInChI=1S/C22H25N3/c1-16-4-5-21-20(14-16)19-8-12-24(3)13-9-22(19)25(21)15-17(2)18-6-10-23-11-7-18/h4-7,10-11,14-15H,8-9,12-13H2,1-3H3/b17-15-
InChIKeyKEJWMMUNVUQOSV-ICFOKQHNSA-N
MW331.46 g/mol
LogP4.39
Rot. Bonds2

About 3,9-dimethyl-6-[(Z)-2-pyridin-4-ylprop-1-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole

3,9-dimethyl-6-[(Z)-2-pyridin-4-ylprop-1-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole (PubChem CID 46190719) has the molecular formula C22H25N3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 3,9-dimethyl-6-[(Z)-2-pyridin-4-ylprop-1-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name3,9-dimethyl-6-[(Z)-2-pyridin-4-ylprop-1-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole
PubChem CID46190719
Molecular FormulaC22H25N3
Molecular Weight331.46 g/mol
Exact Mass331.20
IUPAC Name3,9-dimethyl-6-[(Z)-2-pyridin-4-ylprop-1-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESC/C(=C/n1c2c(c3cc(C)ccc31)CCN(C)CC2)c1ccncc1
InChIInChI=1S/C22H25N3/c1-16-4-5-21-20(14-16)19-8-12-24(3)13-9-22(19)25(21)15-17(2)18-6-10-23-11-7-18/h4-7,10-11,14-15H,8-9,12-13H2,1-3H3/b17-15-
InChIKeyKEJWMMUNVUQOSV-ICFOKQHNSA-N
XLogP4.39
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,9-dimethyl-6-[(Z)-2-pyridin-4-ylprop-1-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The IUPAC name of 3,9-dimethyl-6-[(Z)-2-pyridin-4-ylprop-1-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole (CID 46190719) is 3,9-dimethyl-6-[(Z)-2-pyridin-4-ylprop-1-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole.
What is the SMILES notation for 3,9-dimethyl-6-[(Z)-2-pyridin-4-ylprop-1-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The canonical SMILES for 3,9-dimethyl-6-[(Z)-2-pyridin-4-ylprop-1-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole is C/C(=C/n1c2c(c3cc(C)ccc31)CCN(C)CC2)c1ccncc1.
What is the InChIKey of 3,9-dimethyl-6-[(Z)-2-pyridin-4-ylprop-1-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The InChIKey is KEJWMMUNVUQOSV-ICFOKQHNSA-N. The full InChI is InChI=1S/C22H25N3/c1-16-4-5-21-20(14-16)19-8-12-24(3)13-9-22(19)25(21)15-17(2)18-6-10-23-11-7-18/h4-7,10-11,14-15H,8-9,12-13H2,1-3H3/b17-15-.
What are the key properties of 3,9-dimethyl-6-[(Z)-2-pyridin-4-ylprop-1-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole?
3,9-dimethyl-6-[(Z)-2-pyridin-4-ylprop-1-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole has a molecular weight of 331.46 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethyl-6-[(Z)-2-pyridin-4-ylprop-1-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole is sourced from PubChem (CID 46190719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).