1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C35H35N5O2 — CID 12020645

About 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 12020645) has the molecular formula C35H35N5O2 and a molecular weight of 557.70 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 12020645
• Molecular Formula: C35H35N5O2
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.28
• IUPAC Name: 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: c1ccc2c3c([nH]c2c1)C(c1ccc2c(c1)CCO2)N(c1ncc(-c2ccc(OCCN4CCCC4)cc2)cn1)CC3
• InChI: InChI=1S/C35H35N5O2/c1-2-6-31-29(5-1)30-13-17-40(34(33(30)38-31)26-9-12-32-25(21-26)14-19-42-32)35-36-22-27(23-37-35)24-7-10-28(11-8-24)41-20-18-39-15-3-4-16-39/h1-2,5-12,21-23,34,38H,3-4,13-20H2
• InChIKey: ARHUEIJTBOZVJC-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 66.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 12020645) is 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is c1ccc2c3c([nH]c2c1)C(c1ccc2c(c1)CCO2)N(c1ncc(-c2ccc(OCCN4CCCC4)cc2)cn1)CC3.

What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is ARHUEIJTBOZVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O2/c1-2-6-31-29(5-1)30-13-17-40(34(33(30)38-31)26-9-12-32-25(21-26)14-19-42-32)35-36-22-27(23-37-35)24-7-10-28(11-8-24)41-20-18-39-15-3-4-16-39/h1-2,5-12,21-23,34,38H,3-4,13-20H2.

What are the key properties of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?

1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 557.70 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 12020645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).