N-acetyl-N-butyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

C19H25N3O2 — CID 130265571

IUPACN-acetyl-N-butyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCCCCN(C(C)=O)C(=O)N1Cc2[nH]c3ccccc3c2CC1C
InChIInChI=1S/C19H25N3O2/c1-4-5-10-21(14(3)23)19(24)22-12-18-16(11-13(22)2)15-8-6-7-9-17(15)20-18/h6-9,13,20H,4-5,10-12H2,1-3H3
InChIKeyJEGQOIPBSHZRBH-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.68
Rot. Bonds3

About N-acetyl-N-butyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

N-acetyl-N-butyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 130265571) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is N-acetyl-N-butyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound NameN-acetyl-N-butyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID130265571
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC NameN-acetyl-N-butyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCCCCN(C(C)=O)C(=O)N1Cc2[nH]c3ccccc3c2CC1C
InChIInChI=1S/C19H25N3O2/c1-4-5-10-21(14(3)23)19(24)22-12-18-16(11-13(22)2)15-8-6-7-9-17(15)20-18/h6-9,13,20H,4-5,10-12H2,1-3H3
InChIKeyJEGQOIPBSHZRBH-UHFFFAOYSA-N
XLogP3.68
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-acetyl-N-ethyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 118884588
1,3-benzodioxole;N-methyl-N-[2-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]formamide
CID 142191154
(3R)-2-cyclobutyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 154987704
(3R)-2-N-(3-methylphenyl)-3-N,3-N-dipentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxamide
CID 54369884
2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 130330595
(3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 170727866
1,1-difluoro-2-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanamine
CID 174310707
(3R)-3-methyl-2-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121427754
hexyl (3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate
CID 13392981
decyl (3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate
CID 13392983
(8S)-6-butyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 7003475
N,N-dipropyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113203605

Frequently Asked Questions

What is the IUPAC name of N-acetyl-N-butyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of N-acetyl-N-butyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 130265571) is N-acetyl-N-butyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for N-acetyl-N-butyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for N-acetyl-N-butyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is CCCCN(C(C)=O)C(=O)N1Cc2[nH]c3ccccc3c2CC1C.
What is the InChIKey of N-acetyl-N-butyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is JEGQOIPBSHZRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-4-5-10-21(14(3)23)19(24)22-12-18-16(11-13(22)2)15-8-6-7-9-17(15)20-18/h6-9,13,20H,4-5,10-12H2,1-3H3.
What are the key properties of N-acetyl-N-butyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
N-acetyl-N-butyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 327.43 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N-butyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 130265571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).