2-[(3aR,4R,6R,6aS)-2,2-dimethyl-6-prop-2-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-indole

C18H19NO3 — CID 71605254

IUPAC2-[(3aR,4R,6R,6aS)-2,2-dimethyl-6-prop-2-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-indole
SMILESC#CC[C@H]1O[C@H](c2cc3ccccc3[nH]2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C18H19NO3/c1-4-7-14-16-17(22-18(2,3)21-16)15(20-14)13-10-11-8-5-6-9-12(11)19-13/h1,5-6,8-10,14-17,19H,7H2,2-3H3/t14-,15-,16+,17-/m1/s1
InChIKeyDDJWUGVEPWNRCU-WCXIOVBPSA-N
MW297.35 g/mol
LogP3.15
Rot. Bonds2

About 2-[(3aR,4R,6R,6aS)-2,2-dimethyl-6-prop-2-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-indole

2-[(3aR,4R,6R,6aS)-2,2-dimethyl-6-prop-2-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-indole (PubChem CID 71605254) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-[(3aR,4R,6R,6aS)-2,2-dimethyl-6-prop-2-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-indole.

Molecular Properties

Compound Name2-[(3aR,4R,6R,6aS)-2,2-dimethyl-6-prop-2-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-indole
PubChem CID71605254
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name2-[(3aR,4R,6R,6aS)-2,2-dimethyl-6-prop-2-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-indole
SMILESC#CC[C@H]1O[C@H](c2cc3ccccc3[nH]2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C18H19NO3/c1-4-7-14-16-17(22-18(2,3)21-16)15(20-14)13-10-11-8-5-6-9-12(11)19-13/h1,5-6,8-10,14-17,19H,7H2,2-3H3/t14-,15-,16+,17-/m1/s1
InChIKeyDDJWUGVEPWNRCU-WCXIOVBPSA-N
XLogP3.15
TPSA43.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3aR,4R,6R,6aS)-2,2-dimethyl-6-prop-2-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4R,6R,6aS)-2,2-dimethyl-6-prop-2-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-indole?
The IUPAC name of 2-[(3aR,4R,6R,6aS)-2,2-dimethyl-6-prop-2-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-indole (CID 71605254) is 2-[(3aR,4R,6R,6aS)-2,2-dimethyl-6-prop-2-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-indole.
What is the SMILES notation for 2-[(3aR,4R,6R,6aS)-2,2-dimethyl-6-prop-2-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-indole?
The canonical SMILES for 2-[(3aR,4R,6R,6aS)-2,2-dimethyl-6-prop-2-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-indole is C#CC[C@H]1O[C@H](c2cc3ccccc3[nH]2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 2-[(3aR,4R,6R,6aS)-2,2-dimethyl-6-prop-2-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-indole?
The InChIKey is DDJWUGVEPWNRCU-WCXIOVBPSA-N. The full InChI is InChI=1S/C18H19NO3/c1-4-7-14-16-17(22-18(2,3)21-16)15(20-14)13-10-11-8-5-6-9-12(11)19-13/h1,5-6,8-10,14-17,19H,7H2,2-3H3/t14-,15-,16+,17-/m1/s1.
What are the key properties of 2-[(3aR,4R,6R,6aS)-2,2-dimethyl-6-prop-2-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-indole?
2-[(3aR,4R,6R,6aS)-2,2-dimethyl-6-prop-2-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-indole has a molecular weight of 297.35 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4R,6R,6aS)-2,2-dimethyl-6-prop-2-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-indole is sourced from PubChem (CID 71605254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).