9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbohydrazide;9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-imidazol-1-ylmethanone;methyl 9H-pyrido[3,4-b]indole-3-carboxylate;9H-pyrido[3,4-b]indol-3-ylmethyl acetate

C87H62Cl6N14O8 — CID 160664329

IUPAC9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbohydrazide;9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-imidazol-1-ylmethanone;methyl 9H-pyrido[3,4-b]indole-3-carboxylate;9H-pyrido[3,4-b]indol-3-ylmethyl acetate
SMILESCC(=O)OCc1cc2c(cn1)[nH]c1ccccc12.COC(=O)c1cc2c(cn1)[nH]c1ccccc12.NNC(=O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.O=C(O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.O=C(c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1)n1ccnc1
InChIInChI=1S/C22H14Cl2N4O.C19H14Cl2N4O.C19H12Cl2N2O2.C14H12N2O2.C13H10N2O2/c23-15-5-6-18(24)14(9-15)12-28-20-4-2-1-3-16(20)17-10-19(26-11-21(17)28)22(29)27-8-7-25-13-27;20-12-5-6-15(21)11(7-12)10-25-17-4-2-1-3-13(17)14-8-16(19(26)24-22)23-9-18(14)25;20-12-5-6-15(21)11(7-12)10-23-17-4-2-1-3-13(17)14-8-16(19(24)25)22-9-18(14)23;1-9(17)18-8-10-6-12-11-4-2-3-5-13(11)16-14(12)7-15-10;1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h1-11,13H,12H2;1-9H,10,22H2,(H,24,26);1-9H,10H2,(H,24,25);2-7,16H,8H2,1H3;2-7,15H,1H3
InChIKeyRMBZCEXQTSQAEG-UHFFFAOYSA-N
MW1644.26 g/mol
LogP20.10
Rot. Bonds12

About 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbohydrazide;9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-imidazol-1-ylmethanone;methyl 9H-pyrido[3,4-b]indole-3-carboxylate;9H-pyrido[3,4-b]indol-3-ylmethyl acetate

9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbohydrazide;9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-imidazol-1-ylmethanone;methyl 9H-pyrido[3,4-b]indole-3-carboxylate;9H-pyrido[3,4-b]indol-3-ylmethyl acetate (PubChem CID 160664329) has the molecular formula C87H62Cl6N14O8 and a molecular weight of 1644.26 g/mol. Its IUPAC name is 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbohydrazide;9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-imidazol-1-ylmethanone;methyl 9H-pyrido[3,4-b]indole-3-carboxylate;9H-pyrido[3,4-b]indol-3-ylmethyl acetate.

Molecular Properties

Compound Name9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbohydrazide;9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-imidazol-1-ylmethanone;methyl 9H-pyrido[3,4-b]indole-3-carboxylate;9H-pyrido[3,4-b]indol-3-ylmethyl acetate
PubChem CID160664329
Molecular FormulaC87H62Cl6N14O8
Molecular Weight1644.26 g/mol
Exact Mass1640.30
IUPAC Name9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbohydrazide;9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-imidazol-1-ylmethanone;methyl 9H-pyrido[3,4-b]indole-3-carboxylate;9H-pyrido[3,4-b]indol-3-ylmethyl acetate
SMILESCC(=O)OCc1cc2c(cn1)[nH]c1ccccc12.COC(=O)c1cc2c(cn1)[nH]c1ccccc12.NNC(=O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.O=C(O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.O=C(c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1)n1ccnc1
InChIInChI=1S/C22H14Cl2N4O.C19H14Cl2N4O.C19H12Cl2N2O2.C14H12N2O2.C13H10N2O2/c23-15-5-6-18(24)14(9-15)12-28-20-4-2-1-3-16(20)17-10-19(26-11-21(17)28)22(29)27-8-7-25-13-27;20-12-5-6-15(21)11(7-12)10-25-17-4-2-1-3-13(17)14-8-16(19(26)24-22)23-9-18(14)25;20-12-5-6-15(21)11(7-12)10-23-17-4-2-1-3-13(17)14-8-16(19(24)25)22-9-18(14)23;1-9(17)18-8-10-6-12-11-4-2-3-5-13(11)16-14(12)7-15-10;1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h1-11,13H,12H2;1-9H,10,22H2,(H,24,26);1-9H,10H2,(H,24,25);2-7,16H,8H2,1H3;2-7,15H,1H3
InChIKeyRMBZCEXQTSQAEG-UHFFFAOYSA-N
XLogP20.10
TPSA290.73 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms115
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001644.26
LogP ≤ 520.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbohydrazide;9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-imidazol-1-ylmethanone;methyl 9H-pyrido[3,4-b]indole-3-carboxylate;9H-pyrido[3,4-b]indol-3-ylmethyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbohydrazide;9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-imidazol-1-ylmethanone;methyl 9H-pyrido[3,4-b]indole-3-carboxylate;9H-pyrido[3,4-b]indol-3-ylmethyl acetate?
The IUPAC name of 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbohydrazide;9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-imidazol-1-ylmethanone;methyl 9H-pyrido[3,4-b]indole-3-carboxylate;9H-pyrido[3,4-b]indol-3-ylmethyl acetate (CID 160664329) is 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbohydrazide;9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-imidazol-1-ylmethanone;methyl 9H-pyrido[3,4-b]indole-3-carboxylate;9H-pyrido[3,4-b]indol-3-ylmethyl acetate.
What is the SMILES notation for 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbohydrazide;9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-imidazol-1-ylmethanone;methyl 9H-pyrido[3,4-b]indole-3-carboxylate;9H-pyrido[3,4-b]indol-3-ylmethyl acetate?
The canonical SMILES for 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbohydrazide;9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-imidazol-1-ylmethanone;methyl 9H-pyrido[3,4-b]indole-3-carboxylate;9H-pyrido[3,4-b]indol-3-ylmethyl acetate is CC(=O)OCc1cc2c(cn1)[nH]c1ccccc12.COC(=O)c1cc2c(cn1)[nH]c1ccccc12.NNC(=O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.O=C(O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.O=C(c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1)n1ccnc1.
What is the InChIKey of 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbohydrazide;9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-imidazol-1-ylmethanone;methyl 9H-pyrido[3,4-b]indole-3-carboxylate;9H-pyrido[3,4-b]indol-3-ylmethyl acetate?
The InChIKey is RMBZCEXQTSQAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N4O.C19H14Cl2N4O.C19H12Cl2N2O2.C14H12N2O2.C13H10N2O2/c23-15-5-6-18(24)14(9-15)12-28-20-4-2-1-3-16(20)17-10-19(26-11-21(17)28)22(29)27-8-7-25-13-27;20-12-5-6-15(21)11(7-12)10-25-17-4-2-1-3-13(17)14-8-16(19(26)24-22)23-9-18(14)25;20-12-5-6-15(21)11(7-12)10-23-17-4-2-1-3-13(17)14-8-16(19(24)25)22-9-18(14)23;1-9(17)18-8-10-6-12-11-4-2-3-5-13(11)16-14(12)7-15-10;1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h1-11,13H,12H2;1-9H,10,22H2,(H,24,26);1-9H,10H2,(H,24,25);2-7,16H,8H2,1H3;2-7,15H,1H3.
What are the key properties of 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbohydrazide;9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-imidazol-1-ylmethanone;methyl 9H-pyrido[3,4-b]indole-3-carboxylate;9H-pyrido[3,4-b]indol-3-ylmethyl acetate?
9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbohydrazide;9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-imidazol-1-ylmethanone;methyl 9H-pyrido[3,4-b]indole-3-carboxylate;9H-pyrido[3,4-b]indol-3-ylmethyl acetate has a molecular weight of 1644.26 g/mol, XLogP of 20.10, 12 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbohydrazide;9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-imidazol-1-ylmethanone;methyl 9H-pyrido[3,4-b]indole-3-carboxylate;9H-pyrido[3,4-b]indol-3-ylmethyl acetate is sourced from PubChem (CID 160664329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).