3-[4-amino-3-[2-(dimethylamino)ethoxy]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]prop-2-en-1-one

C31H32N4O4 — CID 56974365

About 3-[4-amino-3-[2-(dimethylamino)ethoxy]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]prop-2-en-1-one

3-[4-amino-3-[2-(dimethylamino)ethoxy]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]prop-2-en-1-one (PubChem CID 56974365) has the molecular formula C31H32N4O4 and a molecular weight of 524.62 g/mol. Its IUPAC name is 3-[4-amino-3-[2-(dimethylamino)ethoxy]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[4-amino-3-[2-(dimethylamino)ethoxy]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]prop-2-en-1-one
• PubChem CID: 56974365
• Molecular Formula: C31H32N4O4
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.24
• IUPAC Name: 3-[4-amino-3-[2-(dimethylamino)ethoxy]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]prop-2-en-1-one
• SMILES: CN(C)CCOc1cc(C=CC(=O)C2Cc3c([nH]c4ccccc34)C(c3ccc4c(c3)OCO4)N2)ccc1N
• InChI: InChI=1S/C31H32N4O4/c1-35(2)13-14-37-28-15-19(7-10-23(28)32)8-11-26(36)25-17-22-21-5-3-4-6-24(21)33-31(22)30(34-25)20-9-12-27-29(16-20)39-18-38-27/h3-12,15-16,25,30,33-34H,13-14,17-18,32H2,1-2H3
• InChIKey: IKIBGSDJIPWRAG-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 101.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-[2-(dimethylamino)ethoxy]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]prop-2-en-1-one?

The IUPAC name of 3-[4-amino-3-[2-(dimethylamino)ethoxy]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]prop-2-en-1-one (CID 56974365) is 3-[4-amino-3-[2-(dimethylamino)ethoxy]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]prop-2-en-1-one.

What is the SMILES notation for 3-[4-amino-3-[2-(dimethylamino)ethoxy]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]prop-2-en-1-one?

The canonical SMILES for 3-[4-amino-3-[2-(dimethylamino)ethoxy]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]prop-2-en-1-one is CN(C)CCOc1cc(C=CC(=O)C2Cc3c([nH]c4ccccc34)C(c3ccc4c(c3)OCO4)N2)ccc1N.

What is the InChIKey of 3-[4-amino-3-[2-(dimethylamino)ethoxy]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]prop-2-en-1-one?

The InChIKey is IKIBGSDJIPWRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4/c1-35(2)13-14-37-28-15-19(7-10-23(28)32)8-11-26(36)25-17-22-21-5-3-4-6-24(21)33-31(22)30(34-25)20-9-12-27-29(16-20)39-18-38-27/h3-12,15-16,25,30,33-34H,13-14,17-18,32H2,1-2H3.

What are the key properties of 3-[4-amino-3-[2-(dimethylamino)ethoxy]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]prop-2-en-1-one?

3-[4-amino-3-[2-(dimethylamino)ethoxy]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]prop-2-en-1-one has a molecular weight of 524.62 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-3-[2-(dimethylamino)ethoxy]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]prop-2-en-1-one is sourced from PubChem (CID 56974365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).