4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[[4-nitro-2-(oxan-4-ylmethyl)-2,3-dihydro-1H-indol-6-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C48H52ClN7O7S — CID 161397319

About 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[[4-nitro-2-(oxan-4-ylmethyl)-2,3-dihydro-1H-indol-6-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[[4-nitro-2-(oxan-4-ylmethyl)-2,3-dihydro-1H-indol-6-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 161397319) has the molecular formula C48H52ClN7O7S and a molecular weight of 906.51 g/mol. Its IUPAC name is 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[[4-nitro-2-(oxan-4-ylmethyl)-2,3-dihydro-1H-indol-6-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[[4-nitro-2-(oxan-4-ylmethyl)-2,3-dihydro-1H-indol-6-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 161397319
• Molecular Formula: C48H52ClN7O7S
• Molecular Weight: 906.51 g/mol
• Exact Mass: 905.33
• IUPAC Name: 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[[4-nitro-2-(oxan-4-ylmethyl)-2,3-dihydro-1H-indol-6-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: O=C(NS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)CC(CC1CCOCC1)N2)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC4(CCC4)CC3)CC2)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C48H52ClN7O7S/c49-35-4-2-32(3-5-35)42-28-48(12-1-13-48)14-8-34(42)30-54-16-18-55(19-17-54)37-6-7-40(45(25-37)63-38-23-33-9-15-50-46(33)51-29-38)47(57)53-64(60,61)39-26-43-41(44(27-39)56(58)59)24-36(52-43)22-31-10-20-62-21-11-31/h2-7,9,15,23,25-27,29,31,36,52H,1,8,10-14,16-22,24,28,30H2,(H,50,51)(H,53,57)
• InChIKey: VTTUCGPXFWCWEY-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 172.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.51
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[[4-nitro-2-(oxan-4-ylmethyl)-2,3-dihydro-1H-indol-6-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[[4-nitro-2-(oxan-4-ylmethyl)-2,3-dihydro-1H-indol-6-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 161397319) is 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[[4-nitro-2-(oxan-4-ylmethyl)-2,3-dihydro-1H-indol-6-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[[4-nitro-2-(oxan-4-ylmethyl)-2,3-dihydro-1H-indol-6-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[[4-nitro-2-(oxan-4-ylmethyl)-2,3-dihydro-1H-indol-6-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is O=C(NS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)CC(CC1CCOCC1)N2)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC4(CCC4)CC3)CC2)cc1Oc1cnc2[nH]ccc2c1.

What is the InChIKey of 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[[4-nitro-2-(oxan-4-ylmethyl)-2,3-dihydro-1H-indol-6-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is VTTUCGPXFWCWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52ClN7O7S/c49-35-4-2-32(3-5-35)42-28-48(12-1-13-48)14-8-34(42)30-54-16-18-55(19-17-54)37-6-7-40(45(25-37)63-38-23-33-9-15-50-46(33)51-29-38)47(57)53-64(60,61)39-26-43-41(44(27-39)56(58)59)24-36(52-43)22-31-10-20-62-21-11-31/h2-7,9,15,23,25-27,29,31,36,52H,1,8,10-14,16-22,24,28,30H2,(H,50,51)(H,53,57).

What are the key properties of 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[[4-nitro-2-(oxan-4-ylmethyl)-2,3-dihydro-1H-indol-6-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[[4-nitro-2-(oxan-4-ylmethyl)-2,3-dihydro-1H-indol-6-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 906.51 g/mol, XLogP of 9.12, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[[4-nitro-2-(oxan-4-ylmethyl)-2,3-dihydro-1H-indol-6-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 161397319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).