1,3-benzodioxole;4-[(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioylamino)methyl]benzoic acid

C27H25N3O4S — CID 142161808

IUPAC1,3-benzodioxole;4-[(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=S)N2CCc3c([nH]c4ccccc34)C2)cc1.c1ccc2c(c1)OCO2
InChIInChI=1S/C20H19N3O2S.C7H6O2/c24-19(25)14-7-5-13(6-8-14)11-21-20(26)23-10-9-16-15-3-1-2-4-17(15)22-18(16)12-23;1-2-4-7-6(3-1)8-5-9-7/h1-8,22H,9-12H2,(H,21,26)(H,24,25);1-4H,5H2
InChIKeyZULCCZSMWNRBGO-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.71
Rot. Bonds3

About 1,3-benzodioxole;4-[(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioylamino)methyl]benzoic acid

1,3-benzodioxole;4-[(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioylamino)methyl]benzoic acid (PubChem CID 142161808) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is 1,3-benzodioxole;4-[(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioylamino)methyl]benzoic acid.

Molecular Properties

Compound Name1,3-benzodioxole;4-[(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioylamino)methyl]benzoic acid
PubChem CID142161808
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Name1,3-benzodioxole;4-[(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=S)N2CCc3c([nH]c4ccccc34)C2)cc1.c1ccc2c(c1)OCO2
InChIInChI=1S/C20H19N3O2S.C7H6O2/c24-19(25)14-7-5-13(6-8-14)11-21-20(26)23-10-9-16-15-3-1-2-4-17(15)22-18(16)12-23;1-2-4-7-6(3-1)8-5-9-7/h1-8,22H,9-12H2,(H,21,26)(H,24,25);1-4H,5H2
InChIKeyZULCCZSMWNRBGO-UHFFFAOYSA-N
XLogP4.71
TPSA86.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 110867184
N-[[4-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)phenyl]methyl]acetamide
CID 18138735
methyl 2-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioylamino)benzoate
CID 23734466
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42570456
2-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]benzoic acid
CID 71753330
(1R)-1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
CID 58717168
7-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonylamino)heptanoic acid
CID 175359468
N-phenyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide
CID 23113540
[5-(4-phenylphenyl)furan-2-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 118705915
morpholin-4-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 110874353
2-(2-bromophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 113089894
3,4-dihydro-1H-pyrrolo[3,4-b]indole-2-carboxylic acid
CID 175852377

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;4-[(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioylamino)methyl]benzoic acid?
The IUPAC name of 1,3-benzodioxole;4-[(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioylamino)methyl]benzoic acid (CID 142161808) is 1,3-benzodioxole;4-[(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioylamino)methyl]benzoic acid.
What is the SMILES notation for 1,3-benzodioxole;4-[(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioylamino)methyl]benzoic acid?
The canonical SMILES for 1,3-benzodioxole;4-[(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioylamino)methyl]benzoic acid is O=C(O)c1ccc(CNC(=S)N2CCc3c([nH]c4ccccc34)C2)cc1.c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxole;4-[(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioylamino)methyl]benzoic acid?
The InChIKey is ZULCCZSMWNRBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S.C7H6O2/c24-19(25)14-7-5-13(6-8-14)11-21-20(26)23-10-9-16-15-3-1-2-4-17(15)22-18(16)12-23;1-2-4-7-6(3-1)8-5-9-7/h1-8,22H,9-12H2,(H,21,26)(H,24,25);1-4H,5H2.
What are the key properties of 1,3-benzodioxole;4-[(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioylamino)methyl]benzoic acid?
1,3-benzodioxole;4-[(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioylamino)methyl]benzoic acid has a molecular weight of 487.58 g/mol, XLogP of 4.71, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;4-[(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioylamino)methyl]benzoic acid is sourced from PubChem (CID 142161808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).