(1R)-1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide

C27H23N3O4S — CID 58717168

IUPAC(1R)-1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
SMILESS=C(NCc1ccc2c(c1)OCO2)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C27H23N3O4S/c35-27(28-13-16-5-7-21-23(11-16)33-14-31-21)30-10-9-19-18-3-1-2-4-20(18)29-25(19)26(30)17-6-8-22-24(12-17)34-15-32-22/h1-8,11-12,26,29H,9-10,13-15H2,(H,28,35)/t26-/m1/s1
InChIKeyFFVICMNTEJOTOD-AREMUKBSSA-N
MW485.57 g/mol
LogP4.65
Rot. Bonds3

About (1R)-1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide

(1R)-1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide (PubChem CID 58717168) has the molecular formula C27H23N3O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is (1R)-1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide.

Molecular Properties

Compound Name(1R)-1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
PubChem CID58717168
Molecular FormulaC27H23N3O4S
Molecular Weight485.57 g/mol
Exact Mass485.14
IUPAC Name(1R)-1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
SMILESS=C(NCc1ccc2c(c1)OCO2)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C27H23N3O4S/c35-27(28-13-16-5-7-21-23(11-16)33-14-31-21)30-10-9-19-18-3-1-2-4-20(18)29-25(19)26(30)17-6-8-22-24(12-17)34-15-32-22/h1-8,11-12,26,29H,9-10,13-15H2,(H,28,35)/t26-/m1/s1
InChIKeyFFVICMNTEJOTOD-AREMUKBSSA-N
XLogP4.65
TPSA67.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
CID 10298201
(1R)-1-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
CID 58717148
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-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 10137169
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
[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)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioic S-acid;N-benzyl-3-chloropropanamide
CID 87891552
4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-enyl]benzene-1,2-diol
CID 87685987
[(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone
CID 1278097
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
[(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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide?
The IUPAC name of (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) is (1R)-1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide.
What is the SMILES notation for (1R)-1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide?
The canonical SMILES for (1R)-1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide is S=C(NCc1ccc2c(c1)OCO2)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (1R)-1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide?
The InChIKey is FFVICMNTEJOTOD-AREMUKBSSA-N. The full InChI is InChI=1S/C27H23N3O4S/c35-27(28-13-16-5-7-21-23(11-16)33-14-31-21)30-10-9-19-18-3-1-2-4-20(18)29-25(19)26(30)17-6-8-22-24(12-17)34-15-32-22/h1-8,11-12,26,29H,9-10,13-15H2,(H,28,35)/t26-/m1/s1.
What are the key properties of (1R)-1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide?
(1R)-1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide has a molecular weight of 485.57 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide is sourced from PubChem (CID 58717168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).