(3,4-dimethyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indol-7-yl) 3-methylbutanoate

C17H24N2O2 — CID 58575699

IUPAC(3,4-dimethyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indol-7-yl) 3-methylbutanoate
SMILESCC(C)CC(=O)Oc1ccc2c(c1)C1CCN(C)C1N2C
InChIInChI=1S/C17H24N2O2/c1-11(2)9-16(20)21-12-5-6-15-14(10-12)13-7-8-18(3)17(13)19(15)4/h5-6,10-11,13,17H,7-9H2,1-4H3
InChIKeyQVKZVJQPCOTMGO-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.83
Rot. Bonds3

About (3,4-dimethyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indol-7-yl) 3-methylbutanoate

(3,4-dimethyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indol-7-yl) 3-methylbutanoate (PubChem CID 58575699) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is (3,4-dimethyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indol-7-yl) 3-methylbutanoate.

Molecular Properties

Compound Name(3,4-dimethyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indol-7-yl) 3-methylbutanoate
PubChem CID58575699
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name(3,4-dimethyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indol-7-yl) 3-methylbutanoate
SMILESCC(C)CC(=O)Oc1ccc2c(c1)C1CCN(C)C1N2C
InChIInChI=1S/C17H24N2O2/c1-11(2)9-16(20)21-12-5-6-15-14(10-12)13-7-8-18(3)17(13)19(15)4/h5-6,10-11,13,17H,7-9H2,1-4H3
InChIKeyQVKZVJQPCOTMGO-UHFFFAOYSA-N
XLogP2.83
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(3aR,8bS)-3,4-dimethyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indol-7-yl] N-methylcarbamate
CID 1403297
[(3aS,8bS)-3,4-dimethyl-2,3,3a,8b-tetrahydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-methylcarbamate
CID 11911473
bis[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] carbonate
CID 67794082
(3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) 2-(2-methylphenyl)acetate
CID 58575705
methyl 7-(methoxycarbonylamino)-4-methyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indole-3-carboxylate
CID 19908928
[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-ethylcarbamate
CID 11392125
(3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) N-methylcarbamate;dihydroxy(oxo)silane
CID 69274759
(2,2-dimethylchromen-6-yl) 3-methylbutanoate
CID 174537350
[(8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate
CID 14107712
[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] (3-methylphenyl) carbonate
CID 67795464
(4S)-4-(2-ethyl-5-methoxyphenyl)-1,2-dimethylpiperidin-3-ol
CID 144623402
7-methoxy-10-methyl-2,3,4,4a,9,9a-hexahydro-1H-acridine-9-carboxylic acid
CID 115008178

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indol-7-yl) 3-methylbutanoate?
The IUPAC name of (3,4-dimethyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indol-7-yl) 3-methylbutanoate (CID 58575699) is (3,4-dimethyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indol-7-yl) 3-methylbutanoate.
What is the SMILES notation for (3,4-dimethyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indol-7-yl) 3-methylbutanoate?
The canonical SMILES for (3,4-dimethyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indol-7-yl) 3-methylbutanoate is CC(C)CC(=O)Oc1ccc2c(c1)C1CCN(C)C1N2C.
What is the InChIKey of (3,4-dimethyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indol-7-yl) 3-methylbutanoate?
The InChIKey is QVKZVJQPCOTMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-11(2)9-16(20)21-12-5-6-15-14(10-12)13-7-8-18(3)17(13)19(15)4/h5-6,10-11,13,17H,7-9H2,1-4H3.
What are the key properties of (3,4-dimethyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indol-7-yl) 3-methylbutanoate?
(3,4-dimethyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indol-7-yl) 3-methylbutanoate has a molecular weight of 288.39 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indol-7-yl) 3-methylbutanoate is sourced from PubChem (CID 58575699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).