tert-butyl 4-[2-hydroxy-1-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;(E)-3-(3,5-difluorophenyl)-1-[4-[2-(dimethylamino)-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one

C57H77F2N7O5 — CID 159771019

About tert-butyl 4-[2-hydroxy-1-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;(E)-3-(3,5-difluorophenyl)-1-[4-[2-(dimethylamino)-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one

tert-butyl 4-[2-hydroxy-1-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;(E)-3-(3,5-difluorophenyl)-1-[4-[2-(dimethylamino)-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 159771019) has the molecular formula C57H77F2N7O5 and a molecular weight of 978.28 g/mol. Its IUPAC name is tert-butyl 4-[2-hydroxy-1-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;(E)-3-(3,5-difluorophenyl)-1-[4-[2-(dimethylamino)-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: tert-butyl 4-[2-hydroxy-1-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;(E)-3-(3,5-difluorophenyl)-1-[4-[2-(dimethylamino)-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 159771019
• Molecular Formula: C57H77F2N7O5
• Molecular Weight: 978.28 g/mol
• Exact Mass: 977.60
• IUPAC Name: tert-butyl 4-[2-hydroxy-1-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;(E)-3-(3,5-difluorophenyl)-1-[4-[2-(dimethylamino)-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: CN(C)CC(C1CCN(C(=O)/C=C/c2cc(F)cc(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.COc1cccc2c(C3CCN(C(CO)C4CCN(C(=O)OC(C)(C)C)CC4)CC3)c[nH]c12
• InChI: InChI=1S/C31H38F2N4O.C26H39N3O4/c1-35(2)21-30(36-13-9-23(10-14-36)28-20-34-29-6-4-3-5-27(28)29)24-11-15-37(16-12-24)31(38)8-7-22-17-25(32)19-26(33)18-22;1-26(2,3)33-25(31)29-14-10-19(11-15-29)22(17-30)28-12-8-18(9-13-28)21-16-27-24-20(21)6-5-7-23(24)32-4/h3-8,17-20,23-24,30,34H,9-16,21H2,1-2H3;5-7,16,18-19,22,27,30H,8-15,17H2,1-4H3/b8-7+
• InChIKey: NGCPRADCZFTZPO-USRGLUTNSA-N
• XLogP: 9.87
• TPSA: 120.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.28
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-hydroxy-1-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;(E)-3-(3,5-difluorophenyl)-1-[4-[2-(dimethylamino)-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of tert-butyl 4-[2-hydroxy-1-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;(E)-3-(3,5-difluorophenyl)-1-[4-[2-(dimethylamino)-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (CID 159771019) is tert-butyl 4-[2-hydroxy-1-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;(E)-3-(3,5-difluorophenyl)-1-[4-[2-(dimethylamino)-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for tert-butyl 4-[2-hydroxy-1-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;(E)-3-(3,5-difluorophenyl)-1-[4-[2-(dimethylamino)-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for tert-butyl 4-[2-hydroxy-1-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;(E)-3-(3,5-difluorophenyl)-1-[4-[2-(dimethylamino)-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is CN(C)CC(C1CCN(C(=O)/C=C/c2cc(F)cc(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.COc1cccc2c(C3CCN(C(CO)C4CCN(C(=O)OC(C)(C)C)CC4)CC3)c[nH]c12.

What is the InChIKey of tert-butyl 4-[2-hydroxy-1-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;(E)-3-(3,5-difluorophenyl)-1-[4-[2-(dimethylamino)-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is NGCPRADCZFTZPO-USRGLUTNSA-N. The full InChI is InChI=1S/C31H38F2N4O.C26H39N3O4/c1-35(2)21-30(36-13-9-23(10-14-36)28-20-34-29-6-4-3-5-27(28)29)24-11-15-37(16-12-24)31(38)8-7-22-17-25(32)19-26(33)18-22;1-26(2,3)33-25(31)29-14-10-19(11-15-29)22(17-30)28-12-8-18(9-13-28)21-16-27-24-20(21)6-5-7-23(24)32-4/h3-8,17-20,23-24,30,34H,9-16,21H2,1-2H3;5-7,16,18-19,22,27,30H,8-15,17H2,1-4H3/b8-7+;.

What are the key properties of tert-butyl 4-[2-hydroxy-1-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;(E)-3-(3,5-difluorophenyl)-1-[4-[2-(dimethylamino)-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?

tert-butyl 4-[2-hydroxy-1-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;(E)-3-(3,5-difluorophenyl)-1-[4-[2-(dimethylamino)-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 978.28 g/mol, XLogP of 9.87, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-hydroxy-1-[4-(7-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;(E)-3-(3,5-difluorophenyl)-1-[4-[2-(dimethylamino)-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159771019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).