N-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxamide

C16H21N3O — CID 70041117

IUPACN-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxamide
SMILESCC(C)(C)NC(=O)C1NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C16H21N3O/c1-16(2,3)19-15(20)14-13-11(8-9-17-14)10-6-4-5-7-12(10)18-13/h4-7,14,17-18H,8-9H2,1-3H3,(H,19,20)
InChIKeyZEDDMPHFZMBJLV-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.27
Rot. Bonds1

About N-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxamide

N-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxamide (PubChem CID 70041117) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is N-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxamide
PubChem CID70041117
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC NameN-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxamide
SMILESCC(C)(C)NC(=O)C1NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C16H21N3O/c1-16(2,3)19-15(20)14-13-11(8-9-17-14)10-6-4-5-7-12(10)18-13/h4-7,14,17-18H,8-9H2,1-3H3,(H,19,20)
InChIKeyZEDDMPHFZMBJLV-UHFFFAOYSA-N
XLogP2.27
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxamide
CID 697981
(1R)-N-[(1R)-1-naphthalen-1-ylethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxamide
CID 101454798
ethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate
CID 92857663
1-phenyl-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-1-one;hydrochloride
CID 11772200
benzyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate;hydrochloride
CID 141158550
(1S)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 7262088
1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 6419924
2-(3,4-dimethoxyphenyl)-1-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)ethanone
CID 141468668
2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)acetamide
CID 86001661
methyl (5S)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate
CID 71768206
N-tert-butyl-5-oxo-7,12-dihydro-6H-indolo[3,2-d][2]benzazepine-7-carboxamide
CID 25146342
ethyl (E)-6-hydroxy-3-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]hex-2-enoate
CID 177397393

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxamide?
The IUPAC name of N-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxamide (CID 70041117) is N-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxamide.
What is the SMILES notation for N-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxamide?
The canonical SMILES for N-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxamide is CC(C)(C)NC(=O)C1NCCc2c1[nH]c1ccccc21.
What is the InChIKey of N-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxamide?
The InChIKey is ZEDDMPHFZMBJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-16(2,3)19-15(20)14-13-11(8-9-17-14)10-6-4-5-7-12(10)18-13/h4-7,14,17-18H,8-9H2,1-3H3,(H,19,20).
What are the key properties of N-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxamide?
N-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxamide has a molecular weight of 271.36 g/mol, XLogP of 2.27, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxamide is sourced from PubChem (CID 70041117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).