methyl 2-[[6-chloro-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate

C33H36ClN3O7 — CID 155534323

IUPACmethyl 2-[[6-chloro-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate
SMILESCOCCOCCOCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Nc2ccccc2C(=O)OC)cc1
InChIInChI=1S/C33H36ClN3O7/c1-40-15-16-42-17-18-43-19-20-44-24-10-7-22(8-11-24)31-30-25(27-21-23(34)9-12-29(27)35-30)13-14-37(31)33(39)36-28-6-4-3-5-26(28)32(38)41-2/h3-12,21,31,35H,13-20H2,1-2H3,(H,36,39)
InChIKeyUWXWSDURKQASCB-UHFFFAOYSA-N
MW622.12 g/mol
LogP5.85
Rot. Bonds13

About methyl 2-[[6-chloro-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate

methyl 2-[[6-chloro-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate (PubChem CID 155534323) has the molecular formula C33H36ClN3O7 and a molecular weight of 622.12 g/mol. Its IUPAC name is methyl 2-[[6-chloro-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-chloro-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate
PubChem CID155534323
Molecular FormulaC33H36ClN3O7
Molecular Weight622.12 g/mol
Exact Mass621.22
IUPAC Namemethyl 2-[[6-chloro-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate
SMILESCOCCOCCOCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Nc2ccccc2C(=O)OC)cc1
InChIInChI=1S/C33H36ClN3O7/c1-40-15-16-42-17-18-43-19-20-44-24-10-7-22(8-11-24)31-30-25(27-21-23(34)9-12-29(27)35-30)13-14-37(31)33(39)36-28-6-4-3-5-26(28)32(38)41-2/h3-12,21,31,35H,13-20H2,1-2H3,(H,36,39)
InChIKeyUWXWSDURKQASCB-UHFFFAOYSA-N
XLogP5.85
TPSA111.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.12
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CAND1-Cullin1 destabilizer C60
CID 50759021
6-Chloro-N-(2-methoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indole-2-carboxamide
CID 50759119
[6-Chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone
CID 117937360
[6-Chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenyl)methanone
CID 117937362
[6-Chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 117937367
[6-Chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
CID 117937396
2-(3-Chlorobenzoyl)-1-(4-fluorophenyl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-B]indole
CID 16010018
4-[2-[1-Benzhydryl-5-chloro-2-(phenylmethoxycarbonylaminomethyl)indol-3-yl]ethoxy]benzoic acid
CID 16115659
3-[2-[4-(2-Chlorophenyl)piperazin-1-yl]ethyl]-6-[4-(2-phenoxyethoxy)phenyl]-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione
CID 56672149
17-Chloro-7-methoxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one
CID 71455266
[1-(3,4-Dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
CID 132285218
[6-Chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone
CID 155521045

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-chloro-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[6-chloro-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate (CID 155534323) is methyl 2-[[6-chloro-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-chloro-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-chloro-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate is COCCOCCOCCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Nc2ccccc2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[[6-chloro-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate?
The InChIKey is UWXWSDURKQASCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN3O7/c1-40-15-16-42-17-18-43-19-20-44-24-10-7-22(8-11-24)31-30-25(27-21-23(34)9-12-29(27)35-30)13-14-37(31)33(39)36-28-6-4-3-5-26(28)32(38)41-2/h3-12,21,31,35H,13-20H2,1-2H3,(H,36,39).
What are the key properties of methyl 2-[[6-chloro-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate?
methyl 2-[[6-chloro-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate has a molecular weight of 622.12 g/mol, XLogP of 5.85, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-chloro-1-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate is sourced from PubChem (CID 155534323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).