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

C27H25N3O2S — CID 58717148

IUPAC(1R)-1-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
SMILESC[C@H](NC(=S)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C27H25N3O2S/c1-17(18-7-3-2-4-8-18)28-27(33)30-14-13-21-20-9-5-6-10-22(20)29-25(21)26(30)19-11-12-23-24(15-19)32-16-31-23/h2-12,15,17,26,29H,13-14,16H2,1H3,(H,28,33)/t17-,26+/m0/s1
InChIKeyFCTUDCYZEVZPCT-MRDQGFSESA-N
MW455.58 g/mol
LogP5.48
Rot. Bonds3

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

(1R)-1-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide (PubChem CID 58717148) has the molecular formula C27H25N3O2S and a molecular weight of 455.58 g/mol. Its IUPAC name is (1R)-1-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide.

Molecular Properties

Compound Name(1R)-1-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
PubChem CID58717148
Molecular FormulaC27H25N3O2S
Molecular Weight455.58 g/mol
Exact Mass455.17
IUPAC Name(1R)-1-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
SMILESC[C@H](NC(=S)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C27H25N3O2S/c1-17(18-7-3-2-4-8-18)28-27(33)30-14-13-21-20-9-5-6-10-22(20)29-25(21)26(30)19-11-12-23-24(15-19)32-16-31-23/h2-12,15,17,26,29H,13-14,16H2,1H3,(H,28,33)/t17-,26+/m0/s1
InChIKeyFCTUDCYZEVZPCT-MRDQGFSESA-N
XLogP5.48
TPSA49.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(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
1-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
CID 10298201
[(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone
CID 1278097
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
[(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methylphenyl)methanone
CID 7651201
[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methylphenyl)methanone
CID 4273990
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
[(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]-(2,5-difluorophenyl)methanone
CID 4276031
(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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide?
The IUPAC name of (1R)-1-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide (CID 58717148) is (1R)-1-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]-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-[(1S)-1-phenylethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide?
The canonical SMILES for (1R)-1-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide is C[C@H](NC(=S)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of (1R)-1-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide?
The InChIKey is FCTUDCYZEVZPCT-MRDQGFSESA-N. The full InChI is InChI=1S/C27H25N3O2S/c1-17(18-7-3-2-4-8-18)28-27(33)30-14-13-21-20-9-5-6-10-22(20)29-25(21)26(30)19-11-12-23-24(15-19)32-16-31-23/h2-12,15,17,26,29H,13-14,16H2,1H3,(H,28,33)/t17-,26+/m0/s1.
What are the key properties of (1R)-1-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide?
(1R)-1-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide has a molecular weight of 455.58 g/mol, XLogP of 5.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide is sourced from PubChem (CID 58717148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).