2-methylpropyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-piperidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C97H126Cl3N11O9 — CID 158193975

IUPAC2-methylpropyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-piperidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCN2CCCCC2)cc1.CC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCN2CCN(C)CC2)cc1.CC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCn2ccnc2)cc1
InChIInChI=1S/C33H45ClN4O3.C33H44ClN3O3.C31H37ClN4O3/c1-24(2)23-41-33(39)38-16-14-28-29-22-26(34)10-13-30(29)35-31(28)32(38)25-8-11-27(12-9-25)40-21-7-5-4-6-15-37-19-17-36(3)18-20-37;1-24(2)23-40-33(38)37-20-16-28-29-22-26(34)12-15-30(29)35-31(28)32(37)25-10-13-27(14-11-25)39-21-9-4-3-6-17-36-18-7-5-8-19-36;1-22(2)20-39-31(37)36-16-13-26-27-19-24(32)9-12-28(27)34-29(26)30(36)23-7-10-25(11-8-23)38-18-6-4-3-5-15-35-17-14-33-21-35/h8-13,22,24,32,35H,4-7,14-21,23H2,1-3H3;10-15,22,24,32,35H,3-9,16-21,23H2,1-2H3;7-12,14,17,19,21-22,30,34H,3-6,13,15-16,18,20H2,1-2H3
InChIKeyGACOHEKCLWOPHC-UHFFFAOYSA-N
MW1696.50 g/mol
LogP22.13
Rot. Bonds33

About 2-methylpropyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-piperidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

2-methylpropyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-piperidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 158193975) has the molecular formula C97H126Cl3N11O9 and a molecular weight of 1696.50 g/mol. Its IUPAC name is 2-methylpropyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-piperidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-piperidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID158193975
Molecular FormulaC97H126Cl3N11O9
Molecular Weight1696.50 g/mol
Exact Mass1693.88
IUPAC Name2-methylpropyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-piperidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCN2CCCCC2)cc1.CC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCN2CCN(C)CC2)cc1.CC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCn2ccnc2)cc1
InChIInChI=1S/C33H45ClN4O3.C33H44ClN3O3.C31H37ClN4O3/c1-24(2)23-41-33(39)38-16-14-28-29-22-26(34)10-13-30(29)35-31(28)32(38)25-8-11-27(12-9-25)40-21-7-5-4-6-15-37-19-17-36(3)18-20-37;1-24(2)23-40-33(38)37-20-16-28-29-22-26(34)12-15-30(29)35-31(28)32(37)25-10-13-27(14-11-25)39-21-9-4-3-6-17-36-18-7-5-8-19-36;1-22(2)20-39-31(37)36-16-13-26-27-19-24(32)9-12-28(27)34-29(26)30(36)23-7-10-25(11-8-23)38-18-6-4-3-5-15-35-17-14-33-21-35/h8-13,22,24,32,35H,4-7,14-21,23H2,1-3H3;10-15,22,24,32,35H,3-9,16-21,23H2,1-2H3;7-12,14,17,19,21-22,30,34H,3-6,13,15-16,18,20H2,1-2H3
InChIKeyGACOHEKCLWOPHC-UHFFFAOYSA-N
XLogP22.13
TPSA191.22 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds33
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001696.50
LogP ≤ 522.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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'}

Analyze 2-methylpropyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-piperidin-1-ylhexoxy)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-imidazol-1-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 49832904
(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-Fluorocyclohexa-2,4-dien-1-yl) 6-chloro-1-[4-[6-(3-imidazol-1-ylpropylamino)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 117790554
(4-Fluorophenyl) 1-[4-(2-aminooxy-3-imidazol-1-ylpropoxy)phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 117790555
tert-butyl 3-[5-[10-chloro-6-(3-fluoro-5-methoxyphenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 123782075

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-piperidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of 2-methylpropyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-piperidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 158193975) is 2-methylpropyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-piperidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-piperidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for 2-methylpropyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-piperidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCN2CCCCC2)cc1.CC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCN2CCN(C)CC2)cc1.CC(C)COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCn2ccnc2)cc1.
What is the InChIKey of 2-methylpropyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-piperidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is GACOHEKCLWOPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45ClN4O3.C33H44ClN3O3.C31H37ClN4O3/c1-24(2)23-41-33(39)38-16-14-28-29-22-26(34)10-13-30(29)35-31(28)32(38)25-8-11-27(12-9-25)40-21-7-5-4-6-15-37-19-17-36(3)18-20-37;1-24(2)23-40-33(38)37-20-16-28-29-22-26(34)12-15-30(29)35-31(28)32(37)25-10-13-27(14-11-25)39-21-9-4-3-6-17-36-18-7-5-8-19-36;1-22(2)20-39-31(37)36-16-13-26-27-19-24(32)9-12-28(27)34-29(26)30(36)23-7-10-25(11-8-23)38-18-6-4-3-5-15-35-17-14-33-21-35/h8-13,22,24,32,35H,4-7,14-21,23H2,1-3H3;10-15,22,24,32,35H,3-9,16-21,23H2,1-2H3;7-12,14,17,19,21-22,30,34H,3-6,13,15-16,18,20H2,1-2H3.
What are the key properties of 2-methylpropyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-piperidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
2-methylpropyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-piperidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 1696.50 g/mol, XLogP of 22.13, 33 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-piperidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 158193975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).