(1R,3R)-1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide

C21H21N3O3 — CID 58714359

IUPAC(1R,3R)-1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
SMILESCN(C)C(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1
InChIInChI=1S/C21H21N3O3/c1-24(2)21(25)16-10-14-13-5-3-4-6-15(13)22-20(14)19(23-16)12-7-8-17-18(9-12)27-11-26-17/h3-9,16,19,22-23H,10-11H2,1-2H3/t16-,19-/m1/s1
InChIKeyCNXZCESOIHRHQC-VQIMIIECSA-N
MW363.42 g/mol
LogP2.59
Rot. Bonds2

About (1R,3R)-1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide

(1R,3R)-1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 58714359) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (1R,3R)-1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name(1R,3R)-1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID58714359
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(1R,3R)-1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
SMILESCN(C)C(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1
InChIInChI=1S/C21H21N3O3/c1-24(2)21(25)16-10-14-13-5-3-4-6-15(13)22-20(14)19(23-16)12-7-8-17-18(9-12)27-11-26-17/h3-9,16,19,22-23H,10-11H2,1-2H3/t16-,19-/m1/s1
InChIKeyCNXZCESOIHRHQC-VQIMIIECSA-N
XLogP2.59
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3R)-1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride
CID 143079480
(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(trideuteriomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 169434104
(1S,3R)-N,N-dimethyl-1-(4-trimethylsilylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 153426011
(1R,3R)-1-(1,3-benzodioxol-5-yl)-N-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 58714355
(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 10226618
3-[4-amino-3-[2-(dimethylamino)ethoxy]phenyl]-1-[1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]prop-2-en-1-one
CID 56974365
methyl (1R,3S)-1-(1,3-benzodioxol-5-yl)-6-prop-2-ynoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 168895284
(1S,3R)-1-[4-(dimethylamino)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 906115
methyl (1R,3S)-1-naphthalen-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 101248582
(1S,3S)-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 712336
(6R,11aS)-6-(1,3-benzodioxol-5-yl)-5,6,9,10,11a,12-hexahydroindolo[2,3-g]quinolizine-8,11-dione
CID 10156248
(2R,5R,8R)-2-(1,3-benzodioxol-5-yl)-5,6-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 22941401

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of (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) is (1R,3R)-1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for (1R,3R)-1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for (1R,3R)-1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-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](c2ccc3c(c2)OCO3)N1.
What is the InChIKey of (1R,3R)-1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is CNXZCESOIHRHQC-VQIMIIECSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-24(2)21(25)16-10-14-13-5-3-4-6-15(13)22-20(14)19(23-16)12-7-8-17-18(9-12)27-11-26-17/h3-9,16,19,22-23H,10-11H2,1-2H3/t16-,19-/m1/s1.
What are the key properties of (1R,3R)-1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
(1R,3R)-1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 58714359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).