1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];1'-[(3-chloro-2,4-difluorophenyl)methyl]-6-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];6-methyl-1'-[(2,3,4,5,6-pentafluorophenyl)methyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];6-methyl-1'-[(3,4,5-trifluorophenyl)methyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]

C91H95ClF10N12 — CID 167699241

About 1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];1'-[(3-chloro-2,4-difluorophenyl)methyl]-6-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];6-methyl-1'-[(2,3,4,5,6-pentafluorophenyl)methyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];6-methyl-1'-[(3,4,5-trifluorophenyl)methyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]

1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];1'-[(3-chloro-2,4-difluorophenyl)methyl]-6-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];6-methyl-1'-[(2,3,4,5,6-pentafluorophenyl)methyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];6-methyl-1'-[(3,4,5-trifluorophenyl)methyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine] (PubChem CID 167699241) has the molecular formula C91H95ClF10N12 and a molecular weight of 1582.28 g/mol. Its IUPAC name is 1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];1'-[(3-chloro-2,4-difluorophenyl)methyl]-6-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];6-methyl-1'-[(2,3,4,5,6-pentafluorophenyl)methyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];6-methyl-1'-[(3,4,5-trifluorophenyl)methyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine].

Molecular Properties

• Compound Name: 1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];1'-[(3-chloro-2,4-difluorophenyl)methyl]-6-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];6-methyl-1'-[(2,3,4,5,6-pentafluorophenyl)methyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];6-methyl-1'-[(3,4,5-trifluorophenyl)methyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]
• PubChem CID: 167699241
• Molecular Formula: C91H95ClF10N12
• Molecular Weight: 1582.28 g/mol
• Exact Mass: 1580.73
• IUPAC Name: 1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];1'-[(3-chloro-2,4-difluorophenyl)methyl]-6-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];6-methyl-1'-[(2,3,4,5,6-pentafluorophenyl)methyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];6-methyl-1'-[(3,4,5-trifluorophenyl)methyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]
• SMILES: Cc1ccc2[nH]c3c(c2c1)CCNC31CCN(Cc2c(F)c(F)c(F)c(F)c2F)CC1.Cc1ccc2[nH]c3c(c2c1)CCNC31CCN(Cc2cc(F)c(F)c(F)c2)CC1.Cc1ccc2[nH]c3c(c2c1)CCNC31CCN(Cc2ccc(F)c(Cl)c2F)CC1.c1ccc(CN2CCC3(CC2)NCCc2c3[nH]c3ccccc23)cc1
• InChI: InChI=1S/C23H24ClF2N3.C23H22F5N3.C23H24F3N3.C22H25N3/c1-14-2-5-19-17(12-14)16-6-9-27-23(22(16)28-19)7-10-29(11-8-23)13-15-3-4-18(25)20(24)21(15)26;1-12-2-3-16-14(10-12)13-4-7-29-23(22(13)30-16)5-8-31(9-6-23)11-15-17(24)19(26)21(28)20(27)18(15)25;1-14-2-3-20-17(10-14)16-4-7-27-23(22(16)28-20)5-8-29(9-6-23)13-15-11-18(24)21(26)19(25)12-15;1-2-6-17(7-3-1)16-25-14-11-22(12-15-25)21-19(10-13-23-22)18-8-4-5-9-20(18)24-21/h2-5,12,27-28H,6-11,13H2,1H3;2-3,10,29-30H,4-9,11H2,1H3;2-3,10-12,27-28H,4-9,13H2,1H3;1-9,23-24H,10-16H2
• InChIKey: YCZKNQUENQALJV-UHFFFAOYSA-N
• XLogP: 18.19
• TPSA: 124.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1582.28
LogP ≤ 5	18.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];1'-[(3-chloro-2,4-difluorophenyl)methyl]-6-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];6-methyl-1'-[(2,3,4,5,6-pentafluorophenyl)methyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];6-methyl-1'-[(3,4,5-trifluorophenyl)methyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]?

The IUPAC name of 1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];1'-[(3-chloro-2,4-difluorophenyl)methyl]-6-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];6-methyl-1'-[(2,3,4,5,6-pentafluorophenyl)methyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];6-methyl-1'-[(3,4,5-trifluorophenyl)methyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine] (CID 167699241) is 1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];1'-[(3-chloro-2,4-difluorophenyl)methyl]-6-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];6-methyl-1'-[(2,3,4,5,6-pentafluorophenyl)methyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];6-methyl-1'-[(3,4,5-trifluorophenyl)methyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine].

What is the SMILES notation for 1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];1'-[(3-chloro-2,4-difluorophenyl)methyl]-6-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];6-methyl-1'-[(2,3,4,5,6-pentafluorophenyl)methyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];6-methyl-1'-[(3,4,5-trifluorophenyl)methyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]?

The canonical SMILES for 1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];1'-[(3-chloro-2,4-difluorophenyl)methyl]-6-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];6-methyl-1'-[(2,3,4,5,6-pentafluorophenyl)methyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];6-methyl-1'-[(3,4,5-trifluorophenyl)methyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine] is Cc1ccc2[nH]c3c(c2c1)CCNC31CCN(Cc2c(F)c(F)c(F)c(F)c2F)CC1.Cc1ccc2[nH]c3c(c2c1)CCNC31CCN(Cc2cc(F)c(F)c(F)c2)CC1.Cc1ccc2[nH]c3c(c2c1)CCNC31CCN(Cc2ccc(F)c(Cl)c2F)CC1.c1ccc(CN2CCC3(CC2)NCCc2c3[nH]c3ccccc23)cc1.

What is the InChIKey of 1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];1'-[(3-chloro-2,4-difluorophenyl)methyl]-6-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];6-methyl-1'-[(2,3,4,5,6-pentafluorophenyl)methyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];6-methyl-1'-[(3,4,5-trifluorophenyl)methyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]?

The InChIKey is YCZKNQUENQALJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF2N3.C23H22F5N3.C23H24F3N3.C22H25N3/c1-14-2-5-19-17(12-14)16-6-9-27-23(22(16)28-19)7-10-29(11-8-23)13-15-3-4-18(25)20(24)21(15)26;1-12-2-3-16-14(10-12)13-4-7-29-23(22(13)30-16)5-8-31(9-6-23)11-15-17(24)19(26)21(28)20(27)18(15)25;1-14-2-3-20-17(10-14)16-4-7-27-23(22(16)28-20)5-8-29(9-6-23)13-15-11-18(24)21(26)19(25)12-15;1-2-6-17(7-3-1)16-25-14-11-22(12-15-25)21-19(10-13-23-22)18-8-4-5-9-20(18)24-21/h2-5,12,27-28H,6-11,13H2,1H3;2-3,10,29-30H,4-9,11H2,1H3;2-3,10-12,27-28H,4-9,13H2,1H3;1-9,23-24H,10-16H2.

What are the key properties of 1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];1'-[(3-chloro-2,4-difluorophenyl)methyl]-6-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];6-methyl-1'-[(2,3,4,5,6-pentafluorophenyl)methyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];6-methyl-1'-[(3,4,5-trifluorophenyl)methyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]?

1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];1'-[(3-chloro-2,4-difluorophenyl)methyl]-6-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];6-methyl-1'-[(2,3,4,5,6-pentafluorophenyl)methyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];6-methyl-1'-[(3,4,5-trifluorophenyl)methyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine] has a molecular weight of 1582.28 g/mol, XLogP of 18.19, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];1'-[(3-chloro-2,4-difluorophenyl)methyl]-6-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];6-methyl-1'-[(2,3,4,5,6-pentafluorophenyl)methyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];6-methyl-1'-[(3,4,5-trifluorophenyl)methyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine] is sourced from PubChem (CID 167699241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).