(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioic S-acid;N-benzyl-3-chloropropanamide

C29H28ClN3O4S — CID 87891552

IUPAC(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioic S-acid;N-benzyl-3-chloropropanamide
SMILESO=C(CCCl)NCc1ccccc1.O=C(S)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O3S.C10H12ClNO/c22-19(25)21-8-7-13-12-3-1-2-4-14(12)20-17(13)18(21)11-5-6-15-16(9-11)24-10-23-15;11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-6,9,18,20H,7-8,10H2,(H,22,25);1-5H,6-8H2,(H,12,13)/t18-;/m1./s1
InChIKeyQSJUSYCSRABRPL-GMUIIQOCSA-N
MW550.08 g/mol
LogP5.83
Rot. Bonds5

About (1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioic S-acid;N-benzyl-3-chloropropanamide

(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioic S-acid;N-benzyl-3-chloropropanamide (PubChem CID 87891552) has the molecular formula C29H28ClN3O4S and a molecular weight of 550.08 g/mol. Its IUPAC name is (1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioic S-acid;N-benzyl-3-chloropropanamide.

Molecular Properties

Compound Name(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioic S-acid;N-benzyl-3-chloropropanamide
PubChem CID87891552
Molecular FormulaC29H28ClN3O4S
Molecular Weight550.08 g/mol
Exact Mass549.15
IUPAC Name(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioic S-acid;N-benzyl-3-chloropropanamide
SMILESO=C(CCCl)NCc1ccccc1.O=C(S)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O3S.C10H12ClNO/c22-19(25)21-8-7-13-12-3-1-2-4-14(12)20-17(13)18(21)11-5-6-15-16(9-11)24-10-23-15;11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-6,9,18,20H,7-8,10H2,(H,22,25);1-5H,6-8H2,(H,12,13)/t18-;/m1./s1
InChIKeyQSJUSYCSRABRPL-GMUIIQOCSA-N
XLogP5.83
TPSA83.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.08
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 10137169
1-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone
CID 143547397
[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone
CID 3873357
(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
[(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone
CID 1278097
N-[2-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]-N-methylacetamide
CID 143445401
[(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methylphenyl)methanone
CID 7651201
[(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-bromophenyl)methanone
CID 1048536
[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methylphenyl)methanone
CID 4273990
[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-difluorophenyl)methanone
CID 4276031
1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1-benzothiophen-3-yl)ethanone
CID 10226867
1-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
CID 10298201

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioic S-acid;N-benzyl-3-chloropropanamide?
The IUPAC name of (1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioic S-acid;N-benzyl-3-chloropropanamide (CID 87891552) is (1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioic S-acid;N-benzyl-3-chloropropanamide.
What is the SMILES notation for (1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioic S-acid;N-benzyl-3-chloropropanamide?
The canonical SMILES for (1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioic S-acid;N-benzyl-3-chloropropanamide is O=C(CCCl)NCc1ccccc1.O=C(S)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioic S-acid;N-benzyl-3-chloropropanamide?
The InChIKey is QSJUSYCSRABRPL-GMUIIQOCSA-N. The full InChI is InChI=1S/C19H16N2O3S.C10H12ClNO/c22-19(25)21-8-7-13-12-3-1-2-4-14(12)20-17(13)18(21)11-5-6-15-16(9-11)24-10-23-15;11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-6,9,18,20H,7-8,10H2,(H,22,25);1-5H,6-8H2,(H,12,13)/t18-;/m1./s1.
What are the key properties of (1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioic S-acid;N-benzyl-3-chloropropanamide?
(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioic S-acid;N-benzyl-3-chloropropanamide has a molecular weight of 550.08 g/mol, XLogP of 5.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioic S-acid;N-benzyl-3-chloropropanamide is sourced from PubChem (CID 87891552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).