tert-butyl N-[(1S)-3-(5-bromoindol-1-yl)cyclopentyl]carbamate;tert-butyl N-[(1S)-3-(5-formylindol-1-yl)cyclopentyl]carbamate;(1S)-3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]cyclopentan-1-amine

C69H80BrCl2F3N8O6 — CID 161177199

About tert-butyl N-[(1S)-3-(5-bromoindol-1-yl)cyclopentyl]carbamate;tert-butyl N-[(1S)-3-(5-formylindol-1-yl)cyclopentyl]carbamate;(1S)-3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]cyclopentan-1-amine

tert-butyl N-[(1S)-3-(5-bromoindol-1-yl)cyclopentyl]carbamate;tert-butyl N-[(1S)-3-(5-formylindol-1-yl)cyclopentyl]carbamate;(1S)-3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]cyclopentan-1-amine (PubChem CID 161177199) has the molecular formula C69H80BrCl2F3N8O6 and a molecular weight of 1325.25 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-(5-bromoindol-1-yl)cyclopentyl]carbamate;tert-butyl N-[(1S)-3-(5-formylindol-1-yl)cyclopentyl]carbamate;(1S)-3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]cyclopentan-1-amine.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-3-(5-bromoindol-1-yl)cyclopentyl]carbamate;tert-butyl N-[(1S)-3-(5-formylindol-1-yl)cyclopentyl]carbamate;(1S)-3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]cyclopentan-1-amine
• PubChem CID: 161177199
• Molecular Formula: C69H80BrCl2F3N8O6
• Molecular Weight: 1325.25 g/mol
• Exact Mass: 1322.47
• IUPAC Name: tert-butyl N-[(1S)-3-(5-bromoindol-1-yl)cyclopentyl]carbamate;tert-butyl N-[(1S)-3-(5-formylindol-1-yl)cyclopentyl]carbamate;(1S)-3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]cyclopentan-1-amine
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCC(n2ccc3cc(Br)ccc32)C1.CC(C)(C)OC(=O)N[C@H]1CCC(n2ccc3cc(C=O)ccc32)C1.N[C@H]1CCC(n2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc32)C1
• InChI: InChI=1S/C32H33Cl2F3N4O.C19H24N2O3.C18H23BrN2O2/c33-29-2-1-3-30(34)28(29)19-40-14-12-39(13-15-40)18-21-4-11-31-26(16-21)27(20-41(31)24-8-7-23(38)17-24)22-5-9-25(10-6-22)42-32(35,36)37;1-19(2,3)24-18(23)20-15-5-6-16(11-15)21-9-8-14-10-13(12-22)4-7-17(14)21;1-18(2,3)23-17(22)20-14-5-6-15(11-14)21-9-8-12-10-13(19)4-7-16(12)21/h1-6,9-11,16,20,23-24H,7-8,12-15,17-19,38H2;4,7-10,12,15-16H,5-6,11H2,1-3H3,(H,20,23);4,7-10,14-15H,5-6,11H2,1-3H3,(H,20,22)/t23-,24?;15-,16?;14-,15?/m000/s1
• InChIKey: URYWFEIFQPPNKG-CHFNSTBUSA-N
• XLogP: 16.98
• TPSA: 150.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1325.25
LogP ≤ 5	16.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3-(5-bromoindol-1-yl)cyclopentyl]carbamate;tert-butyl N-[(1S)-3-(5-formylindol-1-yl)cyclopentyl]carbamate;(1S)-3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]cyclopentan-1-amine?

The IUPAC name of tert-butyl N-[(1S)-3-(5-bromoindol-1-yl)cyclopentyl]carbamate;tert-butyl N-[(1S)-3-(5-formylindol-1-yl)cyclopentyl]carbamate;(1S)-3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]cyclopentan-1-amine (CID 161177199) is tert-butyl N-[(1S)-3-(5-bromoindol-1-yl)cyclopentyl]carbamate;tert-butyl N-[(1S)-3-(5-formylindol-1-yl)cyclopentyl]carbamate;(1S)-3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]cyclopentan-1-amine.

What is the SMILES notation for tert-butyl N-[(1S)-3-(5-bromoindol-1-yl)cyclopentyl]carbamate;tert-butyl N-[(1S)-3-(5-formylindol-1-yl)cyclopentyl]carbamate;(1S)-3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]cyclopentan-1-amine?

The canonical SMILES for tert-butyl N-[(1S)-3-(5-bromoindol-1-yl)cyclopentyl]carbamate;tert-butyl N-[(1S)-3-(5-formylindol-1-yl)cyclopentyl]carbamate;(1S)-3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]cyclopentan-1-amine is CC(C)(C)OC(=O)N[C@H]1CCC(n2ccc3cc(Br)ccc32)C1.CC(C)(C)OC(=O)N[C@H]1CCC(n2ccc3cc(C=O)ccc32)C1.N[C@H]1CCC(n2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc32)C1.

What is the InChIKey of tert-butyl N-[(1S)-3-(5-bromoindol-1-yl)cyclopentyl]carbamate;tert-butyl N-[(1S)-3-(5-formylindol-1-yl)cyclopentyl]carbamate;(1S)-3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]cyclopentan-1-amine?

The InChIKey is URYWFEIFQPPNKG-CHFNSTBUSA-N. The full InChI is InChI=1S/C32H33Cl2F3N4O.C19H24N2O3.C18H23BrN2O2/c33-29-2-1-3-30(34)28(29)19-40-14-12-39(13-15-40)18-21-4-11-31-26(16-21)27(20-41(31)24-8-7-23(38)17-24)22-5-9-25(10-6-22)42-32(35,36)37;1-19(2,3)24-18(23)20-15-5-6-16(11-15)21-9-8-14-10-13(12-22)4-7-17(14)21;1-18(2,3)23-17(22)20-14-5-6-15(11-14)21-9-8-12-10-13(19)4-7-16(12)21/h1-6,9-11,16,20,23-24H,7-8,12-15,17-19,38H2;4,7-10,12,15-16H,5-6,11H2,1-3H3,(H,20,23);4,7-10,14-15H,5-6,11H2,1-3H3,(H,20,22)/t23-,24?;15-,16?;14-,15?/m000/s1.

What are the key properties of tert-butyl N-[(1S)-3-(5-bromoindol-1-yl)cyclopentyl]carbamate;tert-butyl N-[(1S)-3-(5-formylindol-1-yl)cyclopentyl]carbamate;(1S)-3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]cyclopentan-1-amine?

tert-butyl N-[(1S)-3-(5-bromoindol-1-yl)cyclopentyl]carbamate;tert-butyl N-[(1S)-3-(5-formylindol-1-yl)cyclopentyl]carbamate;(1S)-3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]cyclopentan-1-amine has a molecular weight of 1325.25 g/mol, XLogP of 16.98, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-3-(5-bromoindol-1-yl)cyclopentyl]carbamate;tert-butyl N-[(1S)-3-(5-formylindol-1-yl)cyclopentyl]carbamate;(1S)-3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]cyclopentan-1-amine is sourced from PubChem (CID 161177199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).