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

C22H25N3O — CID 59368154

IUPAC6-[(Z)-2-methoxy-2-pyridin-4-ylethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESCO/C(=C\n1c2c(c3cc(C)ccc31)CCN(C)CC2)c1ccncc1
InChIInChI=1S/C22H25N3O/c1-16-4-5-20-19(14-16)18-8-12-24(2)13-9-21(18)25(20)15-22(26-3)17-6-10-23-11-7-17/h4-7,10-11,14-15H,8-9,12-13H2,1-3H3/b22-15-
InChIKeyBQULUHRAPSLFHO-JCMHNJIXSA-N
MW347.46 g/mol
LogP3.98
Rot. Bonds3

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

6-[(Z)-2-methoxy-2-pyridin-4-ylethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole (PubChem CID 59368154) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 6-[(Z)-2-methoxy-2-pyridin-4-ylethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name6-[(Z)-2-methoxy-2-pyridin-4-ylethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
PubChem CID59368154
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name6-[(Z)-2-methoxy-2-pyridin-4-ylethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESCO/C(=C\n1c2c(c3cc(C)ccc31)CCN(C)CC2)c1ccncc1
InChIInChI=1S/C22H25N3O/c1-16-4-5-20-19(14-16)18-8-12-24(2)13-9-21(18)25(20)15-22(26-3)17-6-10-23-11-7-17/h4-7,10-11,14-15H,8-9,12-13H2,1-3H3/b22-15-
InChIKeyBQULUHRAPSLFHO-JCMHNJIXSA-N
XLogP3.98
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 6-[(Z)-2-methoxy-2-pyridin-4-ylethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole with MolForge

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Related Compounds

8-Methyl-2-(1-methylindol-3-yl)-1-oxa-3,8-diazaspiro[4.5]dec-2-ene
CID 15176150
2-Methyl-4-[1-(1-methylindol-5-yl)ethenyl]quinoline
CID 155537014
[5-[1-(2-Methylquinolin-4-yl)ethenyl]indol-1-yl]methanol
CID 155512292
4-[1-(1-Methylindol-5-yl)ethenyl]quinoline
CID 155518961
2-Methoxy-4-[1-(1-methylindol-5-yl)ethenyl]quinoline
CID 155523080
4-[1-(1-Ethylindol-5-yl)ethenyl]-2-methylquinoline
CID 155529337
[4-[1-(1-Methylindol-5-yl)ethenyl]quinolin-2-yl]methanol
CID 155554830
5-[1-(2,6-Dimethoxy-4-pyridinyl)ethenyl]-1-methylindole
CID 162643841
Indole, 3-((dimethylamino)methyl)-2,5-dimethyl-1-(2-(6-methyl-3-pyridyl)ethyl)-
CID 30218
(7-Ethyl-2-phenylpyrrolo[2,3-h]quinolin-4-yl)methanol
CID 72703681
4-(2-{2,9-Dimethyl-1H,2H,3H,4H,5H,6H-azepino[4,3-B]indol-6-YL}ethyl)pyridine
CID 58147057
4-(2-{9-Fluoro-2-methyl-1H,2H,3H,4H,5H,6H-azepino[4,3-B]indol-6-YL}ethyl)pyridine
CID 58147083

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-methoxy-2-pyridin-4-ylethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The IUPAC name of 6-[(Z)-2-methoxy-2-pyridin-4-ylethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole (CID 59368154) is 6-[(Z)-2-methoxy-2-pyridin-4-ylethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole.
What is the SMILES notation for 6-[(Z)-2-methoxy-2-pyridin-4-ylethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The canonical SMILES for 6-[(Z)-2-methoxy-2-pyridin-4-ylethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole is CO/C(=C\n1c2c(c3cc(C)ccc31)CCN(C)CC2)c1ccncc1.
What is the InChIKey of 6-[(Z)-2-methoxy-2-pyridin-4-ylethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The InChIKey is BQULUHRAPSLFHO-JCMHNJIXSA-N. The full InChI is InChI=1S/C22H25N3O/c1-16-4-5-20-19(14-16)18-8-12-24(2)13-9-21(18)25(20)15-22(26-3)17-6-10-23-11-7-17/h4-7,10-11,14-15H,8-9,12-13H2,1-3H3/b22-15-.
What are the key properties of 6-[(Z)-2-methoxy-2-pyridin-4-ylethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
6-[(Z)-2-methoxy-2-pyridin-4-ylethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole has a molecular weight of 347.46 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-methoxy-2-pyridin-4-ylethenyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole is sourced from PubChem (CID 59368154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).