1'-[1-(2-cyanoacetyl)piperidin-4-yl]-5-fluoro-N,N-dimethylspiro[2H-indole-3,4'-piperidine]-1-carboxamide;ethyl 4-(1-acetyl-7-pyridin-3-ylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate;ethyl 4-[5-fluoro-1-[(2R)-2-hydroxybutanoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate

C74H98F2N12O9 — CID 159639006

About 1'-[1-(2-cyanoacetyl)piperidin-4-yl]-5-fluoro-N,N-dimethylspiro[2H-indole-3,4'-piperidine]-1-carboxamide;ethyl 4-(1-acetyl-7-pyridin-3-ylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate;ethyl 4-[5-fluoro-1-[(2R)-2-hydroxybutanoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate

1'-[1-(2-cyanoacetyl)piperidin-4-yl]-5-fluoro-N,N-dimethylspiro[2H-indole-3,4'-piperidine]-1-carboxamide;ethyl 4-(1-acetyl-7-pyridin-3-ylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate;ethyl 4-[5-fluoro-1-[(2R)-2-hydroxybutanoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate (PubChem CID 159639006) has the molecular formula C74H98F2N12O9 and a molecular weight of 1337.67 g/mol. Its IUPAC name is 1'-[1-(2-cyanoacetyl)piperidin-4-yl]-5-fluoro-N,N-dimethylspiro[2H-indole-3,4'-piperidine]-1-carboxamide;ethyl 4-(1-acetyl-7-pyridin-3-ylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate;ethyl 4-[5-fluoro-1-[(2R)-2-hydroxybutanoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 1'-[1-(2-cyanoacetyl)piperidin-4-yl]-5-fluoro-N,N-dimethylspiro[2H-indole-3,4'-piperidine]-1-carboxamide;ethyl 4-(1-acetyl-7-pyridin-3-ylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate;ethyl 4-[5-fluoro-1-[(2R)-2-hydroxybutanoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate
• PubChem CID: 159639006
• Molecular Formula: C74H98F2N12O9
• Molecular Weight: 1337.67 g/mol
• Exact Mass: 1336.75
• IUPAC Name: 1'-[1-(2-cyanoacetyl)piperidin-4-yl]-5-fluoro-N,N-dimethylspiro[2H-indole-3,4'-piperidine]-1-carboxamide;ethyl 4-(1-acetyl-7-pyridin-3-ylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate;ethyl 4-[5-fluoro-1-[(2R)-2-hydroxybutanoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(N2CCC3(CC2)CN(C(=O)[C@H](O)CC)c2ccc(F)cc23)CC1.CCOC(=O)N1CCC(N2CCC3(CC2)CN(C(C)=O)c2c(-c4cccnc4)cccc23)CC1.CN(C)C(=O)N1CC2(CCN(C3CCN(C(=O)CC#N)CC3)CC2)c2cc(F)ccc21
• InChI: InChI=1S/C27H34N4O3.C24H34FN3O4.C23H30FN5O2/c1-3-34-26(33)30-14-9-22(10-15-30)29-16-11-27(12-17-29)19-31(20(2)32)25-23(7-4-8-24(25)27)21-6-5-13-28-18-21;1-3-21(29)22(30)28-16-24(19-15-17(25)5-6-20(19)28)9-13-26(14-10-24)18-7-11-27(12-8-18)23(31)32-4-2;1-26(2)22(31)29-16-23(19-15-17(24)3-4-20(19)29)8-13-27(14-9-23)18-6-11-28(12-7-18)21(30)5-10-25/h4-8,13,18,22H,3,9-12,14-17,19H2,1-2H3;5-6,15,18,21,29H,3-4,7-14,16H2,1-2H3;3-4,15,18H,5-9,11-14,16H2,1-2H3/t;21-;/m.1./s1
• InChIKey: MQCMETMJIXBMSG-WMLQNLHASA-N
• XLogP: 9.53
• TPSA: 210.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1337.67
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1'-[1-(2-cyanoacetyl)piperidin-4-yl]-5-fluoro-N,N-dimethylspiro[2H-indole-3,4'-piperidine]-1-carboxamide;ethyl 4-(1-acetyl-7-pyridin-3-ylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate;ethyl 4-[5-fluoro-1-[(2R)-2-hydroxybutanoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate?

The IUPAC name of 1'-[1-(2-cyanoacetyl)piperidin-4-yl]-5-fluoro-N,N-dimethylspiro[2H-indole-3,4'-piperidine]-1-carboxamide;ethyl 4-(1-acetyl-7-pyridin-3-ylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate;ethyl 4-[5-fluoro-1-[(2R)-2-hydroxybutanoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate (CID 159639006) is 1'-[1-(2-cyanoacetyl)piperidin-4-yl]-5-fluoro-N,N-dimethylspiro[2H-indole-3,4'-piperidine]-1-carboxamide;ethyl 4-(1-acetyl-7-pyridin-3-ylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate;ethyl 4-[5-fluoro-1-[(2R)-2-hydroxybutanoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate.

What is the SMILES notation for 1'-[1-(2-cyanoacetyl)piperidin-4-yl]-5-fluoro-N,N-dimethylspiro[2H-indole-3,4'-piperidine]-1-carboxamide;ethyl 4-(1-acetyl-7-pyridin-3-ylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate;ethyl 4-[5-fluoro-1-[(2R)-2-hydroxybutanoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate?

The canonical SMILES for 1'-[1-(2-cyanoacetyl)piperidin-4-yl]-5-fluoro-N,N-dimethylspiro[2H-indole-3,4'-piperidine]-1-carboxamide;ethyl 4-(1-acetyl-7-pyridin-3-ylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate;ethyl 4-[5-fluoro-1-[(2R)-2-hydroxybutanoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC3(CC2)CN(C(=O)[C@H](O)CC)c2ccc(F)cc23)CC1.CCOC(=O)N1CCC(N2CCC3(CC2)CN(C(C)=O)c2c(-c4cccnc4)cccc23)CC1.CN(C)C(=O)N1CC2(CCN(C3CCN(C(=O)CC#N)CC3)CC2)c2cc(F)ccc21.

What is the InChIKey of 1'-[1-(2-cyanoacetyl)piperidin-4-yl]-5-fluoro-N,N-dimethylspiro[2H-indole-3,4'-piperidine]-1-carboxamide;ethyl 4-(1-acetyl-7-pyridin-3-ylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate;ethyl 4-[5-fluoro-1-[(2R)-2-hydroxybutanoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate?

The InChIKey is MQCMETMJIXBMSG-WMLQNLHASA-N. The full InChI is InChI=1S/C27H34N4O3.C24H34FN3O4.C23H30FN5O2/c1-3-34-26(33)30-14-9-22(10-15-30)29-16-11-27(12-17-29)19-31(20(2)32)25-23(7-4-8-24(25)27)21-6-5-13-28-18-21;1-3-21(29)22(30)28-16-24(19-15-17(25)5-6-20(19)28)9-13-26(14-10-24)18-7-11-27(12-8-18)23(31)32-4-2;1-26(2)22(31)29-16-23(19-15-17(24)3-4-20(19)29)8-13-27(14-9-23)18-6-11-28(12-7-18)21(30)5-10-25/h4-8,13,18,22H,3,9-12,14-17,19H2,1-2H3;5-6,15,18,21,29H,3-4,7-14,16H2,1-2H3;3-4,15,18H,5-9,11-14,16H2,1-2H3/t;21-;/m.1./s1.

What are the key properties of 1'-[1-(2-cyanoacetyl)piperidin-4-yl]-5-fluoro-N,N-dimethylspiro[2H-indole-3,4'-piperidine]-1-carboxamide;ethyl 4-(1-acetyl-7-pyridin-3-ylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate;ethyl 4-[5-fluoro-1-[(2R)-2-hydroxybutanoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate?

1'-[1-(2-cyanoacetyl)piperidin-4-yl]-5-fluoro-N,N-dimethylspiro[2H-indole-3,4'-piperidine]-1-carboxamide;ethyl 4-(1-acetyl-7-pyridin-3-ylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate;ethyl 4-[5-fluoro-1-[(2R)-2-hydroxybutanoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate has a molecular weight of 1337.67 g/mol, XLogP of 9.53, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[1-(2-cyanoacetyl)piperidin-4-yl]-5-fluoro-N,N-dimethylspiro[2H-indole-3,4'-piperidine]-1-carboxamide;ethyl 4-(1-acetyl-7-pyridin-3-ylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate;ethyl 4-[5-fluoro-1-[(2R)-2-hydroxybutanoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate is sourced from PubChem (CID 159639006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).