tert-butyl 3-[(3-ethoxy-3-oxopropyl)-(2-methoxy-2-oxoethyl)carbamoyl]-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;carbon dioxide;ethyl 3-[[9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]propanoate;ethyl hexanoate;9-[(4-fluorophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

C92H109F3N8O20 — CID 158162919

About tert-butyl 3-[(3-ethoxy-3-oxopropyl)-(2-methoxy-2-oxoethyl)carbamoyl]-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;carbon dioxide;ethyl 3-[[9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]propanoate;ethyl hexanoate;9-[(4-fluorophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

tert-butyl 3-[(3-ethoxy-3-oxopropyl)-(2-methoxy-2-oxoethyl)carbamoyl]-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;carbon dioxide;ethyl 3-[[9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]propanoate;ethyl hexanoate;9-[(4-fluorophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 158162919) has the molecular formula C92H109F3N8O20 and a molecular weight of 1703.91 g/mol. Its IUPAC name is tert-butyl 3-[(3-ethoxy-3-oxopropyl)-(2-methoxy-2-oxoethyl)carbamoyl]-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;carbon dioxide;ethyl 3-[[9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]propanoate;ethyl hexanoate;9-[(4-fluorophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 3-[(3-ethoxy-3-oxopropyl)-(2-methoxy-2-oxoethyl)carbamoyl]-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;carbon dioxide;ethyl 3-[[9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]propanoate;ethyl hexanoate;9-[(4-fluorophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
• PubChem CID: 158162919
• Molecular Formula: C92H109F3N8O20
• Molecular Weight: 1703.91 g/mol
• Exact Mass: 1702.77
• IUPAC Name: tert-butyl 3-[(3-ethoxy-3-oxopropyl)-(2-methoxy-2-oxoethyl)carbamoyl]-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;carbon dioxide;ethyl 3-[[9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]propanoate;ethyl hexanoate;9-[(4-fluorophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1Cc2c(c3ccccc3n2Cc2ccc(F)cc2)CC1C(=O)O.CCCCCC(=O)OCC.CCOC(=O)CCN(CC(=O)OC)C(=O)C1Cc2c(n(Cc3ccc(F)cc3)c3ccccc23)CN1.CCOC(=O)CCN(CC(=O)OC)C(=O)C1Cc2c(n(Cc3ccc(F)cc3)c3ccccc23)CN1C(=O)OC(C)(C)C.O=C=O
• InChI: InChI=1S/C32H38FN3O7.C27H30FN3O5.C24H25FN2O4.C8H16O2.CO2/c1-6-42-28(37)15-16-34(20-29(38)41-5)30(39)26-17-24-23-9-7-8-10-25(23)35(18-21-11-13-22(33)14-12-21)27(24)19-36(26)31(40)43-32(2,3)4;1-3-36-25(32)12-13-30(17-26(33)35-2)27(34)22-14-21-20-6-4-5-7-23(20)31(24(21)15-29-22)16-18-8-10-19(28)11-9-18;1-24(2,3)31-23(30)27-14-21-18(12-20(27)22(28)29)17-6-4-5-7-19(17)26(21)13-15-8-10-16(25)11-9-15;1-3-5-6-7-8(9)10-4-2;2-1-3/h7-14,26H,6,15-20H2,1-5H3;4-11,22,29H,3,12-17H2,1-2H3;4-11,20H,12-14H2,1-3H3,(H,28,29);3-7H2,1-2H3
• InChIKey: FWMOIHYMZABXKV-UHFFFAOYSA-N
• XLogP: 13.36
• TPSA: 329.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 26
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1703.91
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-ethoxy-3-oxopropyl)-(2-methoxy-2-oxoethyl)carbamoyl]-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;carbon dioxide;ethyl 3-[[9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]propanoate;ethyl hexanoate;9-[(4-fluorophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?

The IUPAC name of tert-butyl 3-[(3-ethoxy-3-oxopropyl)-(2-methoxy-2-oxoethyl)carbamoyl]-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;carbon dioxide;ethyl 3-[[9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]propanoate;ethyl hexanoate;9-[(4-fluorophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 158162919) is tert-butyl 3-[(3-ethoxy-3-oxopropyl)-(2-methoxy-2-oxoethyl)carbamoyl]-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;carbon dioxide;ethyl 3-[[9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]propanoate;ethyl hexanoate;9-[(4-fluorophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

What is the SMILES notation for tert-butyl 3-[(3-ethoxy-3-oxopropyl)-(2-methoxy-2-oxoethyl)carbamoyl]-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;carbon dioxide;ethyl 3-[[9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]propanoate;ethyl hexanoate;9-[(4-fluorophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?

The canonical SMILES for tert-butyl 3-[(3-ethoxy-3-oxopropyl)-(2-methoxy-2-oxoethyl)carbamoyl]-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;carbon dioxide;ethyl 3-[[9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]propanoate;ethyl hexanoate;9-[(4-fluorophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is CC(C)(C)OC(=O)N1Cc2c(c3ccccc3n2Cc2ccc(F)cc2)CC1C(=O)O.CCCCCC(=O)OCC.CCOC(=O)CCN(CC(=O)OC)C(=O)C1Cc2c(n(Cc3ccc(F)cc3)c3ccccc23)CN1.CCOC(=O)CCN(CC(=O)OC)C(=O)C1Cc2c(n(Cc3ccc(F)cc3)c3ccccc23)CN1C(=O)OC(C)(C)C.O=C=O.

What is the InChIKey of tert-butyl 3-[(3-ethoxy-3-oxopropyl)-(2-methoxy-2-oxoethyl)carbamoyl]-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;carbon dioxide;ethyl 3-[[9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]propanoate;ethyl hexanoate;9-[(4-fluorophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?

The InChIKey is FWMOIHYMZABXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN3O7.C27H30FN3O5.C24H25FN2O4.C8H16O2.CO2/c1-6-42-28(37)15-16-34(20-29(38)41-5)30(39)26-17-24-23-9-7-8-10-25(23)35(18-21-11-13-22(33)14-12-21)27(24)19-36(26)31(40)43-32(2,3)4;1-3-36-25(32)12-13-30(17-26(33)35-2)27(34)22-14-21-20-6-4-5-7-23(20)31(24(21)15-29-22)16-18-8-10-19(28)11-9-18;1-24(2,3)31-23(30)27-14-21-18(12-20(27)22(28)29)17-6-4-5-7-19(17)26(21)13-15-8-10-16(25)11-9-15;1-3-5-6-7-8(9)10-4-2;2-1-3/h7-14,26H,6,15-20H2,1-5H3;4-11,22,29H,3,12-17H2,1-2H3;4-11,20H,12-14H2,1-3H3,(H,28,29);3-7H2,1-2H3;.

What are the key properties of tert-butyl 3-[(3-ethoxy-3-oxopropyl)-(2-methoxy-2-oxoethyl)carbamoyl]-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;carbon dioxide;ethyl 3-[[9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]propanoate;ethyl hexanoate;9-[(4-fluorophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?

tert-butyl 3-[(3-ethoxy-3-oxopropyl)-(2-methoxy-2-oxoethyl)carbamoyl]-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;carbon dioxide;ethyl 3-[[9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]propanoate;ethyl hexanoate;9-[(4-fluorophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 1703.91 g/mol, XLogP of 13.36, 26 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(3-ethoxy-3-oxopropyl)-(2-methoxy-2-oxoethyl)carbamoyl]-9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;carbon dioxide;ethyl 3-[[9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]propanoate;ethyl hexanoate;9-[(4-fluorophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 158162919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).