1-(10-chloro-2,3,5,6,7,11c-hexahydro-1H-indolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(10-chloro-7-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(7,10-dimethyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-9-yl)-2-pyridin-3-ylpropan-2-ol;[1-(7,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-aminopropanoate

C96H113Cl2N13O5 — CID 158765932

About 1-(10-chloro-2,3,5,6,7,11c-hexahydro-1H-indolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(10-chloro-7-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(7,10-dimethyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-9-yl)-2-pyridin-3-ylpropan-2-ol;[1-(7,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-aminopropanoate

1-(10-chloro-2,3,5,6,7,11c-hexahydro-1H-indolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(10-chloro-7-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(7,10-dimethyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-9-yl)-2-pyridin-3-ylpropan-2-ol;[1-(7,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-aminopropanoate (PubChem CID 158765932) has the molecular formula C96H113Cl2N13O5 and a molecular weight of 1599.95 g/mol. Its IUPAC name is 1-(10-chloro-2,3,5,6,7,11c-hexahydro-1H-indolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(10-chloro-7-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(7,10-dimethyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-9-yl)-2-pyridin-3-ylpropan-2-ol;[1-(7,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-aminopropanoate.

Molecular Properties

• Compound Name: 1-(10-chloro-2,3,5,6,7,11c-hexahydro-1H-indolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(10-chloro-7-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(7,10-dimethyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-9-yl)-2-pyridin-3-ylpropan-2-ol;[1-(7,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-aminopropanoate
• PubChem CID: 158765932
• Molecular Formula: C96H113Cl2N13O5
• Molecular Weight: 1599.95 g/mol
• Exact Mass: 1597.84
• IUPAC Name: 1-(10-chloro-2,3,5,6,7,11c-hexahydro-1H-indolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(10-chloro-7-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(7,10-dimethyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-9-yl)-2-pyridin-3-ylpropan-2-ol;[1-(7,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-aminopropanoate
• SMILES: CC(O)(Cc1cc(Cl)cc2c3c([nH]c12)CCN1CCCC31)c1cccnc1.Cc1cc(CC(C)(O)c2cccnc2)c2c(c1)c1c(n2C)CC2CCCN2C1.Cc1cc(CC(C)(OC(=O)C(C)N)c2cccnc2)c2c(c1)c1c(n2C)CCN2CCCC12.Cn1c2c(c3cc(Cl)cc(CC(C)(O)c4cccnc4)c31)C1CCCN1CC2
• InChI: InChI=1S/C27H34N4O2.C24H29N3O.C23H26ClN3O.C22H24ClN3O/c1-17-13-19(15-27(3,33-26(32)18(2)28)20-7-5-10-29-16-20)25-21(14-17)24-22(30(25)4)9-12-31-11-6-8-23(24)31;1-16-10-17(13-24(2,28)18-6-4-8-25-14-18)23-20(11-16)21-15-27-9-5-7-19(27)12-22(21)26(23)3;1-23(28,16-5-3-8-25-14-16)13-15-11-17(24)12-18-21-19(26(2)22(15)18)7-10-27-9-4-6-20(21)27;1-22(27,15-4-2-7-24-13-15)12-14-10-16(23)11-17-20-18(25-21(14)17)6-9-26-8-3-5-19(20)26/h5,7,10,13-14,16,18,23H,6,8-9,11-12,15,28H2,1-4H3;4,6,8,10-11,14,19,28H,5,7,9,12-13,15H2,1-3H3;3,5,8,11-12,14,20,28H,4,6-7,9-10,13H2,1-2H3;2,4,7,10-11,13,19,25,27H,3,5-6,8-9,12H2,1H3
• InChIKey: IPGJXWWPSITGRF-UHFFFAOYSA-N
• XLogP: 16.50
• TPSA: 208.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1599.95
LogP ≤ 5	16.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(10-chloro-2,3,5,6,7,11c-hexahydro-1H-indolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(10-chloro-7-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(7,10-dimethyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-9-yl)-2-pyridin-3-ylpropan-2-ol;[1-(7,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-aminopropanoate?

The IUPAC name of 1-(10-chloro-2,3,5,6,7,11c-hexahydro-1H-indolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(10-chloro-7-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(7,10-dimethyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-9-yl)-2-pyridin-3-ylpropan-2-ol;[1-(7,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-aminopropanoate (CID 158765932) is 1-(10-chloro-2,3,5,6,7,11c-hexahydro-1H-indolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(10-chloro-7-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(7,10-dimethyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-9-yl)-2-pyridin-3-ylpropan-2-ol;[1-(7,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-aminopropanoate.

What is the SMILES notation for 1-(10-chloro-2,3,5,6,7,11c-hexahydro-1H-indolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(10-chloro-7-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(7,10-dimethyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-9-yl)-2-pyridin-3-ylpropan-2-ol;[1-(7,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-aminopropanoate?

The canonical SMILES for 1-(10-chloro-2,3,5,6,7,11c-hexahydro-1H-indolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(10-chloro-7-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(7,10-dimethyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-9-yl)-2-pyridin-3-ylpropan-2-ol;[1-(7,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-aminopropanoate is CC(O)(Cc1cc(Cl)cc2c3c([nH]c12)CCN1CCCC31)c1cccnc1.Cc1cc(CC(C)(O)c2cccnc2)c2c(c1)c1c(n2C)CC2CCCN2C1.Cc1cc(CC(C)(OC(=O)C(C)N)c2cccnc2)c2c(c1)c1c(n2C)CCN2CCCC12.Cn1c2c(c3cc(Cl)cc(CC(C)(O)c4cccnc4)c31)C1CCCN1CC2.

What is the InChIKey of 1-(10-chloro-2,3,5,6,7,11c-hexahydro-1H-indolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(10-chloro-7-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(7,10-dimethyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-9-yl)-2-pyridin-3-ylpropan-2-ol;[1-(7,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-aminopropanoate?

The InChIKey is IPGJXWWPSITGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2.C24H29N3O.C23H26ClN3O.C22H24ClN3O/c1-17-13-19(15-27(3,33-26(32)18(2)28)20-7-5-10-29-16-20)25-21(14-17)24-22(30(25)4)9-12-31-11-6-8-23(24)31;1-16-10-17(13-24(2,28)18-6-4-8-25-14-18)23-20(11-16)21-15-27-9-5-7-19(27)12-22(21)26(23)3;1-23(28,16-5-3-8-25-14-16)13-15-11-17(24)12-18-21-19(26(2)22(15)18)7-10-27-9-4-6-20(21)27;1-22(27,15-4-2-7-24-13-15)12-14-10-16(23)11-17-20-18(25-21(14)17)6-9-26-8-3-5-19(20)26/h5,7,10,13-14,16,18,23H,6,8-9,11-12,15,28H2,1-4H3;4,6,8,10-11,14,19,28H,5,7,9,12-13,15H2,1-3H3;3,5,8,11-12,14,20,28H,4,6-7,9-10,13H2,1-2H3;2,4,7,10-11,13,19,25,27H,3,5-6,8-9,12H2,1H3.

What are the key properties of 1-(10-chloro-2,3,5,6,7,11c-hexahydro-1H-indolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(10-chloro-7-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(7,10-dimethyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-9-yl)-2-pyridin-3-ylpropan-2-ol;[1-(7,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-aminopropanoate?

1-(10-chloro-2,3,5,6,7,11c-hexahydro-1H-indolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(10-chloro-7-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(7,10-dimethyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-9-yl)-2-pyridin-3-ylpropan-2-ol;[1-(7,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-aminopropanoate has a molecular weight of 1599.95 g/mol, XLogP of 16.50, 14 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(10-chloro-2,3,5,6,7,11c-hexahydro-1H-indolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(10-chloro-7-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol;1-(7,10-dimethyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-9-yl)-2-pyridin-3-ylpropan-2-ol;[1-(7,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-aminopropanoate is sourced from PubChem (CID 158765932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).