(1S,3R)-N,N-dimethyl-1-(4-trimethylsilylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide

C23H29N3OSi — CID 153426011

IUPAC(1S,3R)-N,N-dimethyl-1-(4-trimethylsilylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
SMILESCN(C)C(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc([Si](C)(C)C)cc2)N1
InChIInChI=1S/C23H29N3OSi/c1-26(2)23(27)20-14-18-17-8-6-7-9-19(17)24-22(18)21(25-20)15-10-12-16(13-11-15)28(3,4)5/h6-13,20-21,24-25H,14H2,1-5H3/t20-,21+/m1/s1
InChIKeyXUKXUIPDTPTIJF-RTWAWAEBSA-N
MW391.59 g/mol
LogP3.40
Rot. Bonds3

About (1S,3R)-N,N-dimethyl-1-(4-trimethylsilylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide

(1S,3R)-N,N-dimethyl-1-(4-trimethylsilylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 153426011) has the molecular formula C23H29N3OSi and a molecular weight of 391.59 g/mol. Its IUPAC name is (1S,3R)-N,N-dimethyl-1-(4-trimethylsilylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name(1S,3R)-N,N-dimethyl-1-(4-trimethylsilylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID153426011
Molecular FormulaC23H29N3OSi
Molecular Weight391.59 g/mol
Exact Mass391.21
IUPAC Name(1S,3R)-N,N-dimethyl-1-(4-trimethylsilylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
SMILESCN(C)C(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc([Si](C)(C)C)cc2)N1
InChIInChI=1S/C23H29N3OSi/c1-26(2)23(27)20-14-18-17-8-6-7-9-19(17)24-22(18)21(25-20)15-10-12-16(13-11-15)28(3,4)5/h6-13,20-21,24-25H,14H2,1-5H3/t20-,21+/m1/s1
InChIKeyXUKXUIPDTPTIJF-RTWAWAEBSA-N
XLogP3.40
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.59
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,3R)-1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 58714359
(1S,3R)-1-[4-(dimethylamino)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 906115
(1S,3S)-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 712336
(1S,3R)-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 745288
(1R,3R)-1-(4-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 2246123
1-[4-(dimethylsulfamoyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 4555363
(1S,3S)-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 744952
methyl (1R,3R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 736463
methyl (1S,3R)-1-(4-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 139446554
methyl (1S,3R)-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 854529
methyl (1S,3S)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
CID 139246585
methyl 1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 3569025

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-N,N-dimethyl-1-(4-trimethylsilylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of (1S,3R)-N,N-dimethyl-1-(4-trimethylsilylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide (CID 153426011) is (1S,3R)-N,N-dimethyl-1-(4-trimethylsilylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for (1S,3R)-N,N-dimethyl-1-(4-trimethylsilylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for (1S,3R)-N,N-dimethyl-1-(4-trimethylsilylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide is CN(C)C(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc([Si](C)(C)C)cc2)N1.
What is the InChIKey of (1S,3R)-N,N-dimethyl-1-(4-trimethylsilylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is XUKXUIPDTPTIJF-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H29N3OSi/c1-26(2)23(27)20-14-18-17-8-6-7-9-19(17)24-22(18)21(25-20)15-10-12-16(13-11-15)28(3,4)5/h6-13,20-21,24-25H,14H2,1-5H3/t20-,21+/m1/s1.
What are the key properties of (1S,3R)-N,N-dimethyl-1-(4-trimethylsilylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
(1S,3R)-N,N-dimethyl-1-(4-trimethylsilylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 391.59 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-N,N-dimethyl-1-(4-trimethylsilylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 153426011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).