(4-methylphenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) 6-chloro-1-[4-[3-(2-imino-1,3-thiazol-3-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;1,3-thiazol-2-amine

C62H59Cl3N8O6S2 — CID 159611812

IUPAC(4-methylphenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) 6-chloro-1-[4-[3-(2-imino-1,3-thiazol-3-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;1,3-thiazol-2-amine
SMILESCc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(OCCCCl)cc2)cc1.Nc1nccs1.[H]/N=c1\sccn1CCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C31H29ClN4O3S.C28H26Cl2N2O3.C3H4N2S/c1-20-3-8-24(9-4-20)39-31(37)36-15-13-25-26-19-22(32)7-12-27(26)34-28(25)29(36)21-5-10-23(11-6-21)38-17-2-14-35-16-18-40-30(35)33;1-18-3-8-22(9-4-18)35-28(33)32-15-13-23-24-17-20(30)7-12-25(24)31-26(23)27(32)19-5-10-21(11-6-19)34-16-2-14-29;4-3-5-1-2-6-3/h3-12,16,18-19,29,33-34H,2,13-15,17H2,1H3;3-12,17,27,31H,2,13-16H2,1H3;1-2H,(H2,4,5)/b33-30-;;
InChIKeyMMUCNVDRADLMPQ-GZDWMXQRSA-N
MW1182.70 g/mol
LogP15.10
Rot. Bonds13

About (4-methylphenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) 6-chloro-1-[4-[3-(2-imino-1,3-thiazol-3-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;1,3-thiazol-2-amine

(4-methylphenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) 6-chloro-1-[4-[3-(2-imino-1,3-thiazol-3-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;1,3-thiazol-2-amine (PubChem CID 159611812) has the molecular formula C62H59Cl3N8O6S2 and a molecular weight of 1182.70 g/mol. Its IUPAC name is (4-methylphenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) 6-chloro-1-[4-[3-(2-imino-1,3-thiazol-3-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;1,3-thiazol-2-amine.

Molecular Properties

Compound Name(4-methylphenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) 6-chloro-1-[4-[3-(2-imino-1,3-thiazol-3-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;1,3-thiazol-2-amine
PubChem CID159611812
Molecular FormulaC62H59Cl3N8O6S2
Molecular Weight1182.70 g/mol
Exact Mass1180.31
IUPAC Name(4-methylphenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) 6-chloro-1-[4-[3-(2-imino-1,3-thiazol-3-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;1,3-thiazol-2-amine
SMILESCc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(OCCCCl)cc2)cc1.Nc1nccs1.[H]/N=c1\sccn1CCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C31H29ClN4O3S.C28H26Cl2N2O3.C3H4N2S/c1-20-3-8-24(9-4-20)39-31(37)36-15-13-25-26-19-22(32)7-12-27(26)34-28(25)29(36)21-5-10-23(11-6-21)38-17-2-14-35-16-18-40-30(35)33;1-18-3-8-22(9-4-18)35-28(33)32-15-13-23-24-17-20(30)7-12-25(24)31-26(23)27(32)19-5-10-21(11-6-19)34-16-2-14-29;4-3-5-1-2-6-3/h3-12,16,18-19,29,33-34H,2,13-15,17H2,1H3;3-12,17,27,31H,2,13-16H2,1H3;1-2H,(H2,4,5)/b33-30-;;
InChIKeyMMUCNVDRADLMPQ-GZDWMXQRSA-N
XLogP15.10
TPSA176.81 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001182.70
LogP ≤ 515.10
H-Bond Donors ≤ 54
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-methylphenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) 6-chloro-1-[4-[3-(2-imino-1,3-thiazol-3-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;1,3-thiazol-2-amine with MolForge

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Related Compounds

(4-Fluorophenyl) 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11180531
(4-Fluorophenyl) 6-chloro-1-[4-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11490090
(4-fluorophenyl) (1S)-6-chloro-1-[4-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 59405556
(4-fluorophenyl) (1S)-6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 59405557
(4-Fluorophenyl) 1-[4-[2-[amino-(5-methyl-1,3-thiazol-2-yl)amino]ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 68062449
6-chloro-9-(4-fluorophenyl)-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid
CID 25062550
2-Methylpropyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11214630
Ethyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11225727
Ethyl 6-chloro-1-[4-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11249229
(4-Chlorophenyl) 6-chloro-1-[4-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11261858
2-Methylpropyl 6-chloro-1-[4-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11272667
2-Methoxyethyl 6-chloro-1-[4-[2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11409912

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) 6-chloro-1-[4-[3-(2-imino-1,3-thiazol-3-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;1,3-thiazol-2-amine?
The IUPAC name of (4-methylphenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) 6-chloro-1-[4-[3-(2-imino-1,3-thiazol-3-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;1,3-thiazol-2-amine (CID 159611812) is (4-methylphenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) 6-chloro-1-[4-[3-(2-imino-1,3-thiazol-3-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;1,3-thiazol-2-amine.
What is the SMILES notation for (4-methylphenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) 6-chloro-1-[4-[3-(2-imino-1,3-thiazol-3-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;1,3-thiazol-2-amine?
The canonical SMILES for (4-methylphenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) 6-chloro-1-[4-[3-(2-imino-1,3-thiazol-3-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;1,3-thiazol-2-amine is Cc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(OCCCCl)cc2)cc1.Nc1nccs1.[H]/N=c1\sccn1CCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(C)cc2)cc1.
What is the InChIKey of (4-methylphenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) 6-chloro-1-[4-[3-(2-imino-1,3-thiazol-3-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;1,3-thiazol-2-amine?
The InChIKey is MMUCNVDRADLMPQ-GZDWMXQRSA-N. The full InChI is InChI=1S/C31H29ClN4O3S.C28H26Cl2N2O3.C3H4N2S/c1-20-3-8-24(9-4-20)39-31(37)36-15-13-25-26-19-22(32)7-12-27(26)34-28(25)29(36)21-5-10-23(11-6-21)38-17-2-14-35-16-18-40-30(35)33;1-18-3-8-22(9-4-18)35-28(33)32-15-13-23-24-17-20(30)7-12-25(24)31-26(23)27(32)19-5-10-21(11-6-19)34-16-2-14-29;4-3-5-1-2-6-3/h3-12,16,18-19,29,33-34H,2,13-15,17H2,1H3;3-12,17,27,31H,2,13-16H2,1H3;1-2H,(H2,4,5)/b33-30-;;.
What are the key properties of (4-methylphenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) 6-chloro-1-[4-[3-(2-imino-1,3-thiazol-3-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;1,3-thiazol-2-amine?
(4-methylphenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) 6-chloro-1-[4-[3-(2-imino-1,3-thiazol-3-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;1,3-thiazol-2-amine has a molecular weight of 1182.70 g/mol, XLogP of 15.10, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 6-chloro-1-[4-(3-chloropropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) 6-chloro-1-[4-[3-(2-imino-1,3-thiazol-3-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;1,3-thiazol-2-amine is sourced from PubChem (CID 159611812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).