(4-fluorophenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C93H93Cl3F3N11O10 — CID 157101070

IUPAC(4-fluorophenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCN1CCN(CCCOc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(F)cc3)cc2)CC1.COCCN(C)CCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(F)cc2)cc1.O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2ccnc2)cc1
InChIInChI=1S/C32H34ClFN4O3.C31H33ClFN3O4.C30H26ClFN4O3/c1-36-16-18-37(19-17-36)14-2-20-40-25-8-3-22(4-9-25)31-30-27(28-21-23(33)5-12-29(28)35-30)13-15-38(31)32(39)41-26-10-6-24(34)7-11-26;1-35(17-19-38-2)15-3-18-39-24-9-4-21(5-10-24)30-29-26(27-20-22(32)6-13-28(27)34-29)14-16-36(30)31(37)40-25-11-7-23(33)8-12-25;31-21-4-11-27-26(18-21)25-12-15-36(30(37)39-24-9-5-22(32)6-10-24)29(28(25)34-27)20-2-7-23(8-3-20)38-17-1-14-35-16-13-33-19-35/h3-12,21,31,35H,2,13-20H2,1H3;4-13,20,30,34H,3,14-19H2,1-2H3;2-11,13,16,18-19,29,34H,1,12,14-15,17H2
InChIKeyAFTPELLHFQSHDH-UHFFFAOYSA-N
MW1688.19 g/mol
LogP19.35
Rot. Bonds24

About (4-fluorophenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-fluorophenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 157101070) has the molecular formula C93H93Cl3F3N11O10 and a molecular weight of 1688.19 g/mol. Its IUPAC name is (4-fluorophenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID157101070
Molecular FormulaC93H93Cl3F3N11O10
Molecular Weight1688.19 g/mol
Exact Mass1685.61
IUPAC Name(4-fluorophenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCN1CCN(CCCOc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(F)cc3)cc2)CC1.COCCN(C)CCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(F)cc2)cc1.O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2ccnc2)cc1
InChIInChI=1S/C32H34ClFN4O3.C31H33ClFN3O4.C30H26ClFN4O3/c1-36-16-18-37(19-17-36)14-2-20-40-25-8-3-22(4-9-25)31-30-27(28-21-23(33)5-12-29(28)35-30)13-15-38(31)32(39)41-26-10-6-24(34)7-11-26;1-35(17-19-38-2)15-3-18-39-24-9-4-21(5-10-24)30-29-26(27-20-22(32)6-13-28(27)34-29)14-16-36(30)31(37)40-25-11-7-23(33)8-12-25;31-21-4-11-27-26(18-21)25-12-15-36(30(37)39-24-9-5-22(32)6-10-24)29(28(25)34-27)20-2-7-23(8-3-20)38-17-1-14-35-16-13-33-19-35/h3-12,21,31,35H,2,13-20H2,1H3;4-13,20,30,34H,3,14-19H2,1-2H3;2-11,13,16,18-19,29,34H,1,12,14-15,17H2
InChIKeyAFTPELLHFQSHDH-UHFFFAOYSA-N
XLogP19.35
TPSA200.45 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001688.19
LogP ≤ 519.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (4-fluorophenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate with MolForge

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Related Compounds

(4-Fluorophenyl) 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 49822165
(4-Fluorophenyl) 6-chloro-1-[4-(2-imidazol-1-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 49832904
(4-Fluorophenyl) 6-chloro-1-[4-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 49832906
(4-Fluorophenyl) 6-chloro-1-[4-(2-hydroxy-3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57887722
(4-Fluorophenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57887833
(4-Fluorophenyl) 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57887906
(4-Fluorophenyl) 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888173
(4-Fluorophenyl) 6-chloro-1-[4-[6-(3-imidazol-1-ylpropylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888211
2-Fluoroethyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888260
(4-Fluorophenyl) 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888346
(4-Fluorophenyl) 6-chloro-1-[3-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 67986061
(4-Fluorophenyl) 6-chloro-1-[4-[2-(1,3,5-triazin-2-ylamino)ethoxy]cyclohexa-1,3-dien-1-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 90702082

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of (4-fluorophenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 157101070) is (4-fluorophenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for (4-fluorophenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CN1CCN(CCCOc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(F)cc3)cc2)CC1.COCCN(C)CCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(F)cc2)cc1.O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2ccnc2)cc1.
What is the InChIKey of (4-fluorophenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is AFTPELLHFQSHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClFN4O3.C31H33ClFN3O4.C30H26ClFN4O3/c1-36-16-18-37(19-17-36)14-2-20-40-25-8-3-22(4-9-25)31-30-27(28-21-23(33)5-12-29(28)35-30)13-15-38(31)32(39)41-26-10-6-24(34)7-11-26;1-35(17-19-38-2)15-3-18-39-24-9-4-21(5-10-24)30-29-26(27-20-22(32)6-13-28(27)34-29)14-16-36(30)31(37)40-25-11-7-23(33)8-12-25;31-21-4-11-27-26(18-21)25-12-15-36(30(37)39-24-9-5-22(32)6-10-24)29(28(25)34-27)20-2-7-23(8-3-20)38-17-1-14-35-16-13-33-19-35/h3-12,21,31,35H,2,13-20H2,1H3;4-13,20,30,34H,3,14-19H2,1-2H3;2-11,13,16,18-19,29,34H,1,12,14-15,17H2.
What are the key properties of (4-fluorophenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
(4-fluorophenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 1688.19 g/mol, XLogP of 19.35, 24 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 157101070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).