(4-fluorophenyl) 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(2-hydroxyethylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C92H93Cl4F3N8O10 — CID 162216270

IUPAC(4-fluorophenyl) 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(2-hydroxyethylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESO=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCCl)cc1.O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCN2CCCC2)cc1.O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCNCCO)cc1
InChIInChI=1S/C32H33ClFN3O3.C30H29Cl2FN2O3.C30H31ClFN3O4/c33-23-7-14-29-28(21-23)27-15-19-37(32(38)40-26-12-8-24(34)9-13-26)31(30(27)35-29)22-5-10-25(11-6-22)39-20-4-3-18-36-16-1-2-17-36;31-16-3-1-2-4-18-37-23-10-5-20(6-11-23)29-28-25(26-19-21(32)7-14-27(26)34-28)15-17-35(29)30(36)38-24-12-8-22(33)9-13-24;31-21-5-12-27-26(19-21)25-13-16-35(30(37)39-24-10-6-22(32)7-11-24)29(28(25)34-27)20-3-8-23(9-4-20)38-18-2-1-14-33-15-17-36/h5-14,21,31,35H,1-4,15-20H2;5-14,19,29,34H,1-4,15-18H2;3-12,19,29,33-34,36H,1-2,13-18H2
InChIKeyZTMUFNDZDHTDAR-UHFFFAOYSA-N
MW1669.61 g/mol
LogP21.49
Rot. Bonds27

About (4-fluorophenyl) 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(2-hydroxyethylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-fluorophenyl) 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(2-hydroxyethylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 162216270) has the molecular formula C92H93Cl4F3N8O10 and a molecular weight of 1669.61 g/mol. Its IUPAC name is (4-fluorophenyl) 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(2-hydroxyethylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(2-hydroxyethylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID162216270
Molecular FormulaC92H93Cl4F3N8O10
Molecular Weight1669.61 g/mol
Exact Mass1666.57
IUPAC Name(4-fluorophenyl) 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(2-hydroxyethylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESO=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCCl)cc1.O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCN2CCCC2)cc1.O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCNCCO)cc1
InChIInChI=1S/C32H33ClFN3O3.C30H29Cl2FN2O3.C30H31ClFN3O4/c33-23-7-14-29-28(21-23)27-15-19-37(32(38)40-26-12-8-24(34)9-13-26)31(30(27)35-29)22-5-10-25(11-6-22)39-20-4-3-18-36-16-1-2-17-36;31-16-3-1-2-4-18-37-23-10-5-20(6-11-23)29-28-25(26-19-21(32)7-14-27(26)34-28)15-17-35(29)30(36)38-24-12-8-22(33)9-13-24;31-21-5-12-27-26(19-21)25-13-16-35(30(37)39-24-10-6-22(32)7-11-24)29(28(25)34-27)20-3-8-23(9-4-20)38-18-2-1-14-33-15-17-36/h5-14,21,31,35H,1-4,15-20H2;5-14,19,29,34H,1-4,15-18H2;3-12,19,29,33-34,36H,1-2,13-18H2
InChIKeyZTMUFNDZDHTDAR-UHFFFAOYSA-N
XLogP21.49
TPSA199.18 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001669.61
LogP ≤ 521.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4-fluorophenyl) 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(2-hydroxyethylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-pyrrolidin-1-ylbutoxy)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-(4-hydroxybutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 91395439
(2-chlorophenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-chlorobutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 160845348
(4-chlorophenyl) 6-chloro-1-[4-[4-(2-hydroxyethylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[4-(3-methoxypropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-(4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) 6-chloro-1-[4-[4-(propan-2-ylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 159380413
(4-chlorophenyl) (1S)-6-chloro-1-[4-(4-hydroxybutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 89004620
(4-chlorophenyl) 6-chloro-1-[4-[4-(propan-2-ylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;molecular hydrogen
CID 158604351
(4-chlorophenyl) 6-chloro-1-[4-[3-(4-methoxypiperidin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 155000671
(4-fluorophenyl) (1R)-6-chloro-1-[4-[3-(triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 67986222
(4-fluorophenyl) 6-chloro-1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 75299204
(4-propylphenyl) 6-chloro-1-[4-(3-hydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 91312624
(4-fluorophenyl) 1-[4-[2-(5-amino-3-methyl-1,5-dihydropyrazol-2-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 89004650
(4-methoxyphenyl) 6-chloro-1-[4-[2-[4-[3-(methylamino)propyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 89004340
(4-fluorophenyl) 1-[4-[2-(3-amino-5-methylpyrazol-1-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 67986134

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(2-hydroxyethylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of (4-fluorophenyl) 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(2-hydroxyethylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 162216270) is (4-fluorophenyl) 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(2-hydroxyethylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(2-hydroxyethylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for (4-fluorophenyl) 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(2-hydroxyethylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCCl)cc1.O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCN2CCCC2)cc1.O=C(Oc1ccc(F)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCNCCO)cc1.
What is the InChIKey of (4-fluorophenyl) 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(2-hydroxyethylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is ZTMUFNDZDHTDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN3O3.C30H29Cl2FN2O3.C30H31ClFN3O4/c33-23-7-14-29-28(21-23)27-15-19-37(32(38)40-26-12-8-24(34)9-13-26)31(30(27)35-29)22-5-10-25(11-6-22)39-20-4-3-18-36-16-1-2-17-36;31-16-3-1-2-4-18-37-23-10-5-20(6-11-23)29-28-25(26-19-21(32)7-14-27(26)34-28)15-17-35(29)30(36)38-24-12-8-22(33)9-13-24;31-21-5-12-27-26(19-21)25-13-16-35(30(37)39-24-10-6-22(32)7-11-24)29(28(25)34-27)20-3-8-23(9-4-20)38-18-2-1-14-33-15-17-36/h5-14,21,31,35H,1-4,15-20H2;5-14,19,29,34H,1-4,15-18H2;3-12,19,29,33-34,36H,1-2,13-18H2.
What are the key properties of (4-fluorophenyl) 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(2-hydroxyethylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
(4-fluorophenyl) 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(2-hydroxyethylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 1669.61 g/mol, XLogP of 21.49, 27 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 6-chloro-1-[4-(6-chlorohexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(2-hydroxyethylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 162216270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).