1,3-benzothiazole-2-carboxamide;ethyl 1-carbamoyl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 9H-pyrido[3,4-b]indole-3-carboxylate;5-isocyanopyridine-2-carboxamide;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole;1-methyl-9H-pyrido[3,4-b]indole;N-methyl-9H-pyrido[3,4-b]indole-3-carboxamide;4-methyl-1,3-thiazole-2-carboxamide;9H-pyrido[3,4-b]indole

C98H83N21O10S2 — CID 165094426

IUPAC1,3-benzothiazole-2-carboxamide;ethyl 1-carbamoyl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 9H-pyrido[3,4-b]indole-3-carboxylate;5-isocyanopyridine-2-carboxamide;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole;1-methyl-9H-pyrido[3,4-b]indole;N-methyl-9H-pyrido[3,4-b]indole-3-carboxamide;4-methyl-1,3-thiazole-2-carboxamide;9H-pyrido[3,4-b]indole
SMILESCCOC(=O)c1cc2c([nH]c3ccccc32)c(C(N)=O)n1.CCOC(=O)c1cc2c(cn1)[nH]c1ccccc12.CNC(=O)c1cc2c(cn1)[nH]c1ccccc12.COc1ccc2c(c1)[nH]c1c(C)nccc12.Cc1csc(C(N)=O)n1.Cc1nccc2c1[nH]c1ccccc12.NC(=O)c1nc2ccccc2s1.[C-]#[N+]c1ccc(C(N)=O)nc1.c1ccc2c(c1)[nH]c1cnccc12
InChIInChI=1S/C15H13N3O3.C14H12N2O2.C13H11N3O.C13H12N2O.C12H10N2.C11H8N2.C8H6N2OS.C7H5N3O.C5H6N2OS/c1-2-21-15(20)11-7-9-8-5-3-4-6-10(8)17-12(9)13(18-11)14(16)19;1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12;1-14-13(17)11-6-9-8-4-2-3-5-10(8)16-12(9)7-15-11;1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13;1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12;1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10;9-7(11)8-10-5-3-1-2-4-6(5)12-8;1-9-5-2-3-6(7(8)11)10-4-5;1-3-2-9-5(7-3)4(6)8/h3-7,17H,2H2,1H3,(H2,16,19);3-8,16H,2H2,1H3;2-7,16H,1H3,(H,14,17);3-7,15H,1-2H3;2-7,14H,1H3;1-7,13H;1-4H,(H2,9,11);2-4H,(H2,8,11);2H,1H3,(H2,6,8)
InChIKeyXGHFASYCQAYOIM-UHFFFAOYSA-N
MW1779.01 g/mol
LogP18.41
Rot. Bonds10

About 1,3-benzothiazole-2-carboxamide;ethyl 1-carbamoyl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 9H-pyrido[3,4-b]indole-3-carboxylate;5-isocyanopyridine-2-carboxamide;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole;1-methyl-9H-pyrido[3,4-b]indole;N-methyl-9H-pyrido[3,4-b]indole-3-carboxamide;4-methyl-1,3-thiazole-2-carboxamide;9H-pyrido[3,4-b]indole

1,3-benzothiazole-2-carboxamide;ethyl 1-carbamoyl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 9H-pyrido[3,4-b]indole-3-carboxylate;5-isocyanopyridine-2-carboxamide;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole;1-methyl-9H-pyrido[3,4-b]indole;N-methyl-9H-pyrido[3,4-b]indole-3-carboxamide;4-methyl-1,3-thiazole-2-carboxamide;9H-pyrido[3,4-b]indole (PubChem CID 165094426) has the molecular formula C98H83N21O10S2 and a molecular weight of 1779.01 g/mol. Its IUPAC name is 1,3-benzothiazole-2-carboxamide;ethyl 1-carbamoyl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 9H-pyrido[3,4-b]indole-3-carboxylate;5-isocyanopyridine-2-carboxamide;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole;1-methyl-9H-pyrido[3,4-b]indole;N-methyl-9H-pyrido[3,4-b]indole-3-carboxamide;4-methyl-1,3-thiazole-2-carboxamide;9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1,3-benzothiazole-2-carboxamide;ethyl 1-carbamoyl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 9H-pyrido[3,4-b]indole-3-carboxylate;5-isocyanopyridine-2-carboxamide;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole;1-methyl-9H-pyrido[3,4-b]indole;N-methyl-9H-pyrido[3,4-b]indole-3-carboxamide;4-methyl-1,3-thiazole-2-carboxamide;9H-pyrido[3,4-b]indole
PubChem CID165094426
Molecular FormulaC98H83N21O10S2
Molecular Weight1779.01 g/mol
Exact Mass1777.61
IUPAC Name1,3-benzothiazole-2-carboxamide;ethyl 1-carbamoyl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 9H-pyrido[3,4-b]indole-3-carboxylate;5-isocyanopyridine-2-carboxamide;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole;1-methyl-9H-pyrido[3,4-b]indole;N-methyl-9H-pyrido[3,4-b]indole-3-carboxamide;4-methyl-1,3-thiazole-2-carboxamide;9H-pyrido[3,4-b]indole
SMILESCCOC(=O)c1cc2c([nH]c3ccccc32)c(C(N)=O)n1.CCOC(=O)c1cc2c(cn1)[nH]c1ccccc12.CNC(=O)c1cc2c(cn1)[nH]c1ccccc12.COc1ccc2c(c1)[nH]c1c(C)nccc12.Cc1csc(C(N)=O)n1.Cc1nccc2c1[nH]c1ccccc12.NC(=O)c1nc2ccccc2s1.[C-]#[N+]c1ccc(C(N)=O)nc1.c1ccc2c(c1)[nH]c1cnccc12
InChIInChI=1S/C15H13N3O3.C14H12N2O2.C13H11N3O.C13H12N2O.C12H10N2.C11H8N2.C8H6N2OS.C7H5N3O.C5H6N2OS/c1-2-21-15(20)11-7-9-8-5-3-4-6-10(8)17-12(9)13(18-11)14(16)19;1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12;1-14-13(17)11-6-9-8-4-2-3-5-10(8)16-12(9)7-15-11;1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13;1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12;1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10;9-7(11)8-10-5-3-1-2-4-6(5)12-8;1-9-5-2-3-6(7(8)11)10-4-5;1-3-2-9-5(7-3)4(6)8/h3-7,17H,2H2,1H3,(H2,16,19);3-8,16H,2H2,1H3;2-7,16H,1H3,(H,14,17);3-7,15H,1-2H3;2-7,14H,1H3;1-7,13H;1-4H,(H2,9,11);2-4H,(H2,8,11);2H,1H3,(H2,6,8)
InChIKeyXGHFASYCQAYOIM-UHFFFAOYSA-N
XLogP18.41
TPSA478.40 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001779.01
LogP ≤ 518.41
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1,3-benzothiazole-2-carboxamide;ethyl 1-carbamoyl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 9H-pyrido[3,4-b]indole-3-carboxylate;5-isocyanopyridine-2-carboxamide;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole;1-methyl-9H-pyrido[3,4-b]indole;N-methyl-9H-pyrido[3,4-b]indole-3-carboxamide;4-methyl-1,3-thiazole-2-carboxamide;9H-pyrido[3,4-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole-2-carboxamide;ethyl 1-carbamoyl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 9H-pyrido[3,4-b]indole-3-carboxylate;5-isocyanopyridine-2-carboxamide;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole;1-methyl-9H-pyrido[3,4-b]indole;N-methyl-9H-pyrido[3,4-b]indole-3-carboxamide;4-methyl-1,3-thiazole-2-carboxamide;9H-pyrido[3,4-b]indole?
The IUPAC name of 1,3-benzothiazole-2-carboxamide;ethyl 1-carbamoyl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 9H-pyrido[3,4-b]indole-3-carboxylate;5-isocyanopyridine-2-carboxamide;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole;1-methyl-9H-pyrido[3,4-b]indole;N-methyl-9H-pyrido[3,4-b]indole-3-carboxamide;4-methyl-1,3-thiazole-2-carboxamide;9H-pyrido[3,4-b]indole (CID 165094426) is 1,3-benzothiazole-2-carboxamide;ethyl 1-carbamoyl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 9H-pyrido[3,4-b]indole-3-carboxylate;5-isocyanopyridine-2-carboxamide;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole;1-methyl-9H-pyrido[3,4-b]indole;N-methyl-9H-pyrido[3,4-b]indole-3-carboxamide;4-methyl-1,3-thiazole-2-carboxamide;9H-pyrido[3,4-b]indole.
What is the SMILES notation for 1,3-benzothiazole-2-carboxamide;ethyl 1-carbamoyl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 9H-pyrido[3,4-b]indole-3-carboxylate;5-isocyanopyridine-2-carboxamide;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole;1-methyl-9H-pyrido[3,4-b]indole;N-methyl-9H-pyrido[3,4-b]indole-3-carboxamide;4-methyl-1,3-thiazole-2-carboxamide;9H-pyrido[3,4-b]indole?
The canonical SMILES for 1,3-benzothiazole-2-carboxamide;ethyl 1-carbamoyl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 9H-pyrido[3,4-b]indole-3-carboxylate;5-isocyanopyridine-2-carboxamide;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole;1-methyl-9H-pyrido[3,4-b]indole;N-methyl-9H-pyrido[3,4-b]indole-3-carboxamide;4-methyl-1,3-thiazole-2-carboxamide;9H-pyrido[3,4-b]indole is CCOC(=O)c1cc2c([nH]c3ccccc32)c(C(N)=O)n1.CCOC(=O)c1cc2c(cn1)[nH]c1ccccc12.CNC(=O)c1cc2c(cn1)[nH]c1ccccc12.COc1ccc2c(c1)[nH]c1c(C)nccc12.Cc1csc(C(N)=O)n1.Cc1nccc2c1[nH]c1ccccc12.NC(=O)c1nc2ccccc2s1.[C-]#[N+]c1ccc(C(N)=O)nc1.c1ccc2c(c1)[nH]c1cnccc12.
What is the InChIKey of 1,3-benzothiazole-2-carboxamide;ethyl 1-carbamoyl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 9H-pyrido[3,4-b]indole-3-carboxylate;5-isocyanopyridine-2-carboxamide;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole;1-methyl-9H-pyrido[3,4-b]indole;N-methyl-9H-pyrido[3,4-b]indole-3-carboxamide;4-methyl-1,3-thiazole-2-carboxamide;9H-pyrido[3,4-b]indole?
The InChIKey is XGHFASYCQAYOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3.C14H12N2O2.C13H11N3O.C13H12N2O.C12H10N2.C11H8N2.C8H6N2OS.C7H5N3O.C5H6N2OS/c1-2-21-15(20)11-7-9-8-5-3-4-6-10(8)17-12(9)13(18-11)14(16)19;1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12;1-14-13(17)11-6-9-8-4-2-3-5-10(8)16-12(9)7-15-11;1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13;1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12;1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10;9-7(11)8-10-5-3-1-2-4-6(5)12-8;1-9-5-2-3-6(7(8)11)10-4-5;1-3-2-9-5(7-3)4(6)8/h3-7,17H,2H2,1H3,(H2,16,19);3-8,16H,2H2,1H3;2-7,16H,1H3,(H,14,17);3-7,15H,1-2H3;2-7,14H,1H3;1-7,13H;1-4H,(H2,9,11);2-4H,(H2,8,11);2H,1H3,(H2,6,8).
What are the key properties of 1,3-benzothiazole-2-carboxamide;ethyl 1-carbamoyl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 9H-pyrido[3,4-b]indole-3-carboxylate;5-isocyanopyridine-2-carboxamide;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole;1-methyl-9H-pyrido[3,4-b]indole;N-methyl-9H-pyrido[3,4-b]indole-3-carboxamide;4-methyl-1,3-thiazole-2-carboxamide;9H-pyrido[3,4-b]indole?
1,3-benzothiazole-2-carboxamide;ethyl 1-carbamoyl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 9H-pyrido[3,4-b]indole-3-carboxylate;5-isocyanopyridine-2-carboxamide;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole;1-methyl-9H-pyrido[3,4-b]indole;N-methyl-9H-pyrido[3,4-b]indole-3-carboxamide;4-methyl-1,3-thiazole-2-carboxamide;9H-pyrido[3,4-b]indole has a molecular weight of 1779.01 g/mol, XLogP of 18.41, 10 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole-2-carboxamide;ethyl 1-carbamoyl-9H-pyrido[3,4-b]indole-3-carboxylate;ethyl 9H-pyrido[3,4-b]indole-3-carboxylate;5-isocyanopyridine-2-carboxamide;7-methoxy-1-methyl-9H-pyrido[3,4-b]indole;1-methyl-9H-pyrido[3,4-b]indole;N-methyl-9H-pyrido[3,4-b]indole-3-carboxamide;4-methyl-1,3-thiazole-2-carboxamide;9H-pyrido[3,4-b]indole is sourced from PubChem (CID 165094426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).