tert-butyl N-[2-[5-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[(4-methylpiperazin-1-yl)amino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]-1H-indol-3-yl]ethyl]carbamate

C52H64ClN9O8S — CID 87397569

About tert-butyl N-[2-[5-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[(4-methylpiperazin-1-yl)amino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]-1H-indol-3-yl]ethyl]carbamate

tert-butyl N-[2-[5-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[(4-methylpiperazin-1-yl)amino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]-1H-indol-3-yl]ethyl]carbamate (PubChem CID 87397569) has the molecular formula C52H64ClN9O8S and a molecular weight of 1010.66 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[(4-methylpiperazin-1-yl)amino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]-1H-indol-3-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[5-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[(4-methylpiperazin-1-yl)amino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]-1H-indol-3-yl]ethyl]carbamate
• PubChem CID: 87397569
• Molecular Formula: C52H64ClN9O8S
• Molecular Weight: 1010.66 g/mol
• Exact Mass: 1009.43
• IUPAC Name: tert-butyl N-[2-[5-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[(4-methylpiperazin-1-yl)amino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]-1H-indol-3-yl]ethyl]carbamate
• SMILES: CN1CCN(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccc4[nH]cc(CCNC(=O)OC(C)(C)C)c4c3)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C52H64ClN9O8S/c1-51(2,3)70-50(64)54-20-18-36-33-55-45-15-12-40(30-43(36)45)69-48-29-39(60-25-23-59(24-26-60)34-37-17-19-52(4,5)32-44(37)35-7-9-38(53)10-8-35)11-14-42(48)49(63)57-71(67,68)41-13-16-46(47(31-41)62(65)66)56-61-27-21-58(6)22-28-61/h7-16,29-31,33,55-56H,17-28,32,34H2,1-6H3,(H,54,64)(H,57,63)
• InChIKey: ZYCOPEISKUZZGU-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 194.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.66
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 tert-butyl N-[2-[5-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[(4-methylpiperazin-1-yl)amino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]-1H-indol-3-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[5-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[(4-methylpiperazin-1-yl)amino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]-1H-indol-3-yl]ethyl]carbamate (CID 87397569) is tert-butyl N-[2-[5-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[(4-methylpiperazin-1-yl)amino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]-1H-indol-3-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[5-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[(4-methylpiperazin-1-yl)amino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]-1H-indol-3-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[5-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[(4-methylpiperazin-1-yl)amino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]-1H-indol-3-yl]ethyl]carbamate is CN1CCN(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccc4[nH]cc(CCNC(=O)OC(C)(C)C)c4c3)cc2[N+](=O)[O-])CC1.

What is the InChIKey of tert-butyl N-[2-[5-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[(4-methylpiperazin-1-yl)amino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]-1H-indol-3-yl]ethyl]carbamate?

The InChIKey is ZYCOPEISKUZZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64ClN9O8S/c1-51(2,3)70-50(64)54-20-18-36-33-55-45-15-12-40(30-43(36)45)69-48-29-39(60-25-23-59(24-26-60)34-37-17-19-52(4,5)32-44(37)35-7-9-38(53)10-8-35)11-14-42(48)49(63)57-71(67,68)41-13-16-46(47(31-41)62(65)66)56-61-27-21-58(6)22-28-61/h7-16,29-31,33,55-56H,17-28,32,34H2,1-6H3,(H,54,64)(H,57,63).

What are the key properties of tert-butyl N-[2-[5-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[(4-methylpiperazin-1-yl)amino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]-1H-indol-3-yl]ethyl]carbamate?

tert-butyl N-[2-[5-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[(4-methylpiperazin-1-yl)amino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]-1H-indol-3-yl]ethyl]carbamate has a molecular weight of 1010.66 g/mol, XLogP of 9.07, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[5-[5-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[4-[(4-methylpiperazin-1-yl)amino]-3-nitrophenyl]sulfonylcarbamoyl]phenoxy]-1H-indol-3-yl]ethyl]carbamate is sourced from PubChem (CID 87397569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).