8b-[1-(4-methoxyphenyl)prop-2-ynyl]-4-methyl-2,3a-dihydro-1H-furo[2,3-b]indole

C21H21NO2 — CID 122380669

IUPAC8b-[1-(4-methoxyphenyl)prop-2-ynyl]-4-methyl-2,3a-dihydro-1H-furo[2,3-b]indole
SMILESC#CC(c1ccc(OC)cc1)C12CCOC1N(C)c1ccccc12
InChIInChI=1S/C21H21NO2/c1-4-17(15-9-11-16(23-3)12-10-15)21-13-14-24-20(21)22(2)19-8-6-5-7-18(19)21/h1,5-12,17,20H,13-14H2,2-3H3
InChIKeyBHEAMQCGZYSYHT-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.55
Rot. Bonds3

About 8b-[1-(4-methoxyphenyl)prop-2-ynyl]-4-methyl-2,3a-dihydro-1H-furo[2,3-b]indole

8b-[1-(4-methoxyphenyl)prop-2-ynyl]-4-methyl-2,3a-dihydro-1H-furo[2,3-b]indole (PubChem CID 122380669) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 8b-[1-(4-methoxyphenyl)prop-2-ynyl]-4-methyl-2,3a-dihydro-1H-furo[2,3-b]indole.

Molecular Properties

Compound Name8b-[1-(4-methoxyphenyl)prop-2-ynyl]-4-methyl-2,3a-dihydro-1H-furo[2,3-b]indole
PubChem CID122380669
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name8b-[1-(4-methoxyphenyl)prop-2-ynyl]-4-methyl-2,3a-dihydro-1H-furo[2,3-b]indole
SMILESC#CC(c1ccc(OC)cc1)C12CCOC1N(C)c1ccccc12
InChIInChI=1S/C21H21NO2/c1-4-17(15-9-11-16(23-3)12-10-15)21-13-14-24-20(21)22(2)19-8-6-5-7-18(19)21/h1,5-12,17,20H,13-14H2,2-3H3
InChIKeyBHEAMQCGZYSYHT-UHFFFAOYSA-N
XLogP3.55
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8b-[1-(4-methoxyphenyl)prop-2-ynyl]-4-methyl-2,3a-dihydro-1H-furo[2,3-b]indole?
The IUPAC name of 8b-[1-(4-methoxyphenyl)prop-2-ynyl]-4-methyl-2,3a-dihydro-1H-furo[2,3-b]indole (CID 122380669) is 8b-[1-(4-methoxyphenyl)prop-2-ynyl]-4-methyl-2,3a-dihydro-1H-furo[2,3-b]indole.
What is the SMILES notation for 8b-[1-(4-methoxyphenyl)prop-2-ynyl]-4-methyl-2,3a-dihydro-1H-furo[2,3-b]indole?
The canonical SMILES for 8b-[1-(4-methoxyphenyl)prop-2-ynyl]-4-methyl-2,3a-dihydro-1H-furo[2,3-b]indole is C#CC(c1ccc(OC)cc1)C12CCOC1N(C)c1ccccc12.
What is the InChIKey of 8b-[1-(4-methoxyphenyl)prop-2-ynyl]-4-methyl-2,3a-dihydro-1H-furo[2,3-b]indole?
The InChIKey is BHEAMQCGZYSYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-4-17(15-9-11-16(23-3)12-10-15)21-13-14-24-20(21)22(2)19-8-6-5-7-18(19)21/h1,5-12,17,20H,13-14H2,2-3H3.
What are the key properties of 8b-[1-(4-methoxyphenyl)prop-2-ynyl]-4-methyl-2,3a-dihydro-1H-furo[2,3-b]indole?
8b-[1-(4-methoxyphenyl)prop-2-ynyl]-4-methyl-2,3a-dihydro-1H-furo[2,3-b]indole has a molecular weight of 319.40 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8b-[1-(4-methoxyphenyl)prop-2-ynyl]-4-methyl-2,3a-dihydro-1H-furo[2,3-b]indole is sourced from PubChem (CID 122380669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).