2-amino-4-[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

C29H29N3O4 — CID 4016369

About 2-amino-4-[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

2-amino-4-[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 4016369) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-amino-4-[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
• PubChem CID: 4016369
• Molecular Formula: C29H29N3O4
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.22
• IUPAC Name: 2-amino-4-[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
• SMILES: COc1ccc(OCCn2cc(C3C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)c3ccccc32)cc1
• InChI: InChI=1S/C29H29N3O4/c1-29(2)14-24(33)27-25(15-29)36-28(31)21(16-30)26(27)22-17-32(23-7-5-4-6-20(22)23)12-13-35-19-10-8-18(34-3)9-11-19/h4-11,17,26H,12-15,31H2,1-3H3
• InChIKey: WUOFLOIDBOETMK-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 99.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?

The IUPAC name of 2-amino-4-[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 4016369) is 2-amino-4-[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is COc1ccc(OCCn2cc(C3C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)c3ccccc32)cc1.

What is the InChIKey of 2-amino-4-[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?

The InChIKey is WUOFLOIDBOETMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-29(2)14-24(33)27-25(15-29)36-28(31)21(16-30)26(27)22-17-32(23-7-5-4-6-20(22)23)12-13-35-19-10-8-18(34-3)9-11-19/h4-11,17,26H,12-15,31H2,1-3H3.

What are the key properties of 2-amino-4-[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?

2-amino-4-[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 483.57 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 4016369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).