CID 158596278

C58H52BBrCl10N6NaO5 — CID 158596278

IUPAC—
SMILESCl.Clc1ccc2[nH]c3c(c2c1)CCNC3.O=C(CBr)c1cc(Cl)cc(Cl)c1.O=C(CN1CCc2c([nH]c3ccc(Cl)cc23)C1)c1cc(Cl)cc(Cl)c1.O=CO.OC(CN1CCc2c([nH]c3ccc(Cl)cc23)C1)c1cc(Cl)cc(Cl)c1.[B].[H-].[Na+]
InChIInChI=1S/C19H17Cl3N2O.C19H15Cl3N2O.C11H11ClN2.C8H5BrCl2O.CH2O2.B.ClH.Na.H/c2*20-12-1-2-17-16(8-12)15-3-4-24(9-18(15)23-17)10-19(25)11-5-13(21)7-14(22)6-11;12-7-1-2-10-9(5-7)8-3-4-13-6-11(8)14-10;9-4-8(12)5-1-6(10)3-7(11)2-5;2-1-3;;;;/h1-2,5-8,19,23,25H,3-4,9-10H2;1-2,5-8,23H,3-4,9-10H2;1-2,5,13-14H,3-4,6H2;1-3H,4H2;1H,(H,2,3);;1H;;/q;;;;;;;+1;-1
InChIKeyJFGRWSWMNHLYQK-UHFFFAOYSA-N
MW1381.33 g/mol
LogP13.49
Rot. Bonds8

About CID 158596278

CID 158596278 (PubChem CID 158596278) has the molecular formula C58H52BBrCl10N6NaO5 and a molecular weight of 1381.33 g/mol.

Molecular Properties

Compound NameCID 158596278
PubChem CID158596278
Molecular FormulaC58H52BBrCl10N6NaO5
Molecular Weight1381.33 g/mol
Exact Mass1375.01
IUPAC Name—
SMILESCl.Clc1ccc2[nH]c3c(c2c1)CCNC3.O=C(CBr)c1cc(Cl)cc(Cl)c1.O=C(CN1CCc2c([nH]c3ccc(Cl)cc23)C1)c1cc(Cl)cc(Cl)c1.O=CO.OC(CN1CCc2c([nH]c3ccc(Cl)cc23)C1)c1cc(Cl)cc(Cl)c1.[B].[H-].[Na+]
InChIInChI=1S/C19H17Cl3N2O.C19H15Cl3N2O.C11H11ClN2.C8H5BrCl2O.CH2O2.B.ClH.Na.H/c2*20-12-1-2-17-16(8-12)15-3-4-24(9-18(15)23-17)10-19(25)11-5-13(21)7-14(22)6-11;12-7-1-2-10-9(5-7)8-3-4-13-6-11(8)14-10;9-4-8(12)5-1-6(10)3-7(11)2-5;2-1-3;;;;/h1-2,5-8,19,23,25H,3-4,9-10H2;1-2,5-8,23H,3-4,9-10H2;1-2,5,13-14H,3-4,6H2;1-3H,4H2;1H,(H,2,3);;1H;;/q;;;;;;;+1;-1
InChIKeyJFGRWSWMNHLYQK-UHFFFAOYSA-N
XLogP13.49
TPSA157.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001381.33
LogP ≤ 513.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 158596278 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,5-dichlorophenyl)ethanone
CID 146381498
2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4-dichlorophenyl)ethanol;ethane
CID 153405374
2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4-difluorophenyl)ethanol
CID 146387791
[3-chloro-5-(hydroxymethyl)phenyl]-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 146387934
2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 146387772
(3-amino-5-chlorophenyl)-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 146387991
8-chloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride
CID 46735922
[3-(2-aminoethyl)-5-chlorophenyl]-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 146387935
6-bromo-2-[(4-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71676847
2-amino-3-(4-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 146387922
3-(7-chloro-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indol-2-yl)-1-(3,4-dichlorophenyl)propan-1-ol
CID 146388065
N-[(3-chloro-5-hydroxyphenyl)methyl]formamide;6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 153405503

Frequently Asked Questions

What is the IUPAC name of CID 158596278?
The IUPAC name of CID 158596278 (CID 158596278) is not available.
What is the SMILES notation for CID 158596278?
The canonical SMILES for CID 158596278 is Cl.Clc1ccc2[nH]c3c(c2c1)CCNC3.O=C(CBr)c1cc(Cl)cc(Cl)c1.O=C(CN1CCc2c([nH]c3ccc(Cl)cc23)C1)c1cc(Cl)cc(Cl)c1.O=CO.OC(CN1CCc2c([nH]c3ccc(Cl)cc23)C1)c1cc(Cl)cc(Cl)c1.[B].[H-].[Na+].
What is the InChIKey of CID 158596278?
The InChIKey is JFGRWSWMNHLYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N2O.C19H15Cl3N2O.C11H11ClN2.C8H5BrCl2O.CH2O2.B.ClH.Na.H/c2*20-12-1-2-17-16(8-12)15-3-4-24(9-18(15)23-17)10-19(25)11-5-13(21)7-14(22)6-11;12-7-1-2-10-9(5-7)8-3-4-13-6-11(8)14-10;9-4-8(12)5-1-6(10)3-7(11)2-5;2-1-3;;;;/h1-2,5-8,19,23,25H,3-4,9-10H2;1-2,5-8,23H,3-4,9-10H2;1-2,5,13-14H,3-4,6H2;1-3H,4H2;1H,(H,2,3);;1H;;/q;;;;;;;+1;-1.
What are the key properties of CID 158596278?
CID 158596278 has a molecular weight of 1381.33 g/mol, XLogP of 13.49, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158596278 is sourced from PubChem (CID 158596278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).