1'-(2,2-dimethoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one;1'-[[1-(4-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one;2-(2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)acetaldehyde;spiro[1H-indole-3,1'-cyclopropane]-2-one;1'-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one

C76H83N9O9 — CID 158542013

About 1'-(2,2-dimethoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one;1'-[[1-(4-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one;2-(2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)acetaldehyde;spiro[1H-indole-3,1'-cyclopropane]-2-one;1'-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one

1'-(2,2-dimethoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one;1'-[[1-(4-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one;2-(2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)acetaldehyde;spiro[1H-indole-3,1'-cyclopropane]-2-one;1'-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one (PubChem CID 158542013) has the molecular formula C76H83N9O9 and a molecular weight of 1266.55 g/mol. Its IUPAC name is 1'-(2,2-dimethoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one;1'-[[1-(4-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one;2-(2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)acetaldehyde;spiro[1H-indole-3,1'-cyclopropane]-2-one;1'-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one.

Molecular Properties

• Compound Name: 1'-(2,2-dimethoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one;1'-[[1-(4-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one;2-(2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)acetaldehyde;spiro[1H-indole-3,1'-cyclopropane]-2-one;1'-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one
• PubChem CID: 158542013
• Molecular Formula: C76H83N9O9
• Molecular Weight: 1266.55 g/mol
• Exact Mass: 1265.63
• IUPAC Name: 1'-(2,2-dimethoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one;1'-[[1-(4-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one;2-(2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)acetaldehyde;spiro[1H-indole-3,1'-cyclopropane]-2-one;1'-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one
• SMILES: COC(CN1C(=O)C2(CC2)c2ccccc21)OC.O=C1N(Cc2nc3c([nH]2)CCCC3)c2ccccc2C12CC2.O=C1N(Cc2nc3c(n2CCCCO)CCCC3)c2ccccc2C12CC2.O=C1Nc2ccccc2C12CC2.O=CCN1C(=O)C2(CC2)c2ccccc21
• InChI: InChI=1S/C22H27N3O2.C18H19N3O.C14H17NO3.C12H11NO2.C10H9NO/c26-14-6-5-13-24-19-10-4-2-8-17(19)23-20(24)15-25-18-9-3-1-7-16(18)22(11-12-22)21(25)27;22-17-18(9-10-18)12-5-1-4-8-15(12)21(17)11-16-19-13-6-2-3-7-14(13)20-16;1-17-12(18-2)9-15-11-6-4-3-5-10(11)14(7-8-14)13(15)16;14-8-7-13-10-4-2-1-3-9(10)12(5-6-12)11(13)15;12-9-10(5-6-10)7-3-1-2-4-8(7)11-9/h1,3,7,9,26H,2,4-6,8,10-15H2;1,4-5,8H,2-3,6-7,9-11H2,(H,19,20);3-6,12H,7-9H2,1-2H3;1-4,8H,5-7H2;1-4H,5-6H2,(H,11,12)
• InChIKey: HOQDPXOLVWXTQP-UHFFFAOYSA-N
• XLogP: 10.60
• TPSA: 212.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1266.55
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1'-(2,2-dimethoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one;1'-[[1-(4-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one;2-(2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)acetaldehyde;spiro[1H-indole-3,1'-cyclopropane]-2-one;1'-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one?

The IUPAC name of 1'-(2,2-dimethoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one;1'-[[1-(4-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one;2-(2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)acetaldehyde;spiro[1H-indole-3,1'-cyclopropane]-2-one;1'-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one (CID 158542013) is 1'-(2,2-dimethoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one;1'-[[1-(4-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one;2-(2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)acetaldehyde;spiro[1H-indole-3,1'-cyclopropane]-2-one;1'-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one.

What is the SMILES notation for 1'-(2,2-dimethoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one;1'-[[1-(4-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one;2-(2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)acetaldehyde;spiro[1H-indole-3,1'-cyclopropane]-2-one;1'-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one?

The canonical SMILES for 1'-(2,2-dimethoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one;1'-[[1-(4-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one;2-(2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)acetaldehyde;spiro[1H-indole-3,1'-cyclopropane]-2-one;1'-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one is COC(CN1C(=O)C2(CC2)c2ccccc21)OC.O=C1N(Cc2nc3c([nH]2)CCCC3)c2ccccc2C12CC2.O=C1N(Cc2nc3c(n2CCCCO)CCCC3)c2ccccc2C12CC2.O=C1Nc2ccccc2C12CC2.O=CCN1C(=O)C2(CC2)c2ccccc21.

What is the InChIKey of 1'-(2,2-dimethoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one;1'-[[1-(4-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one;2-(2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)acetaldehyde;spiro[1H-indole-3,1'-cyclopropane]-2-one;1'-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one?

The InChIKey is HOQDPXOLVWXTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2.C18H19N3O.C14H17NO3.C12H11NO2.C10H9NO/c26-14-6-5-13-24-19-10-4-2-8-17(19)23-20(24)15-25-18-9-3-1-7-16(18)22(11-12-22)21(25)27;22-17-18(9-10-18)12-5-1-4-8-15(12)21(17)11-16-19-13-6-2-3-7-14(13)20-16;1-17-12(18-2)9-15-11-6-4-3-5-10(11)14(7-8-14)13(15)16;14-8-7-13-10-4-2-1-3-9(10)12(5-6-12)11(13)15;12-9-10(5-6-10)7-3-1-2-4-8(7)11-9/h1,3,7,9,26H,2,4-6,8,10-15H2;1,4-5,8H,2-3,6-7,9-11H2,(H,19,20);3-6,12H,7-9H2,1-2H3;1-4,8H,5-7H2;1-4H,5-6H2,(H,11,12).

What are the key properties of 1'-(2,2-dimethoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one;1'-[[1-(4-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one;2-(2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)acetaldehyde;spiro[1H-indole-3,1'-cyclopropane]-2-one;1'-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one?

1'-(2,2-dimethoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one;1'-[[1-(4-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one;2-(2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)acetaldehyde;spiro[1H-indole-3,1'-cyclopropane]-2-one;1'-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one has a molecular weight of 1266.55 g/mol, XLogP of 10.60, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(2,2-dimethoxyethyl)spiro[cyclopropane-1,3'-indole]-2'-one;1'-[[1-(4-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one;2-(2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)acetaldehyde;spiro[1H-indole-3,1'-cyclopropane]-2-one;1'-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)spiro[cyclopropane-1,3'-indole]-2'-one is sourced from PubChem (CID 158542013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).