1-ethyl-1-[2-[4-[(4-methylphenoxy)methyl]triazol-1-yl]ethyl]-4,9-dihydro-3H-pyrano[3,4-b]indole

C25H28N4O2 — CID 155554992

IUPAC1-ethyl-1-[2-[4-[(4-methylphenoxy)methyl]triazol-1-yl]ethyl]-4,9-dihydro-3H-pyrano[3,4-b]indole
SMILESCCC1(CCn2cc(COc3ccc(C)cc3)nn2)OCCc2c1[nH]c1ccccc21
InChIInChI=1S/C25H28N4O2/c1-3-25(24-22(12-15-31-25)21-6-4-5-7-23(21)26-24)13-14-29-16-19(27-28-29)17-30-20-10-8-18(2)9-11-20/h4-11,16,26H,3,12-15,17H2,1-2H3
InChIKeyDTDHIMCTTNDNDN-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.92
Rot. Bonds7

About 1-ethyl-1-[2-[4-[(4-methylphenoxy)methyl]triazol-1-yl]ethyl]-4,9-dihydro-3H-pyrano[3,4-b]indole

1-ethyl-1-[2-[4-[(4-methylphenoxy)methyl]triazol-1-yl]ethyl]-4,9-dihydro-3H-pyrano[3,4-b]indole (PubChem CID 155554992) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-ethyl-1-[2-[4-[(4-methylphenoxy)methyl]triazol-1-yl]ethyl]-4,9-dihydro-3H-pyrano[3,4-b]indole.

Molecular Properties

Compound Name1-ethyl-1-[2-[4-[(4-methylphenoxy)methyl]triazol-1-yl]ethyl]-4,9-dihydro-3H-pyrano[3,4-b]indole
PubChem CID155554992
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name1-ethyl-1-[2-[4-[(4-methylphenoxy)methyl]triazol-1-yl]ethyl]-4,9-dihydro-3H-pyrano[3,4-b]indole
SMILESCCC1(CCn2cc(COc3ccc(C)cc3)nn2)OCCc2c1[nH]c1ccccc21
InChIInChI=1S/C25H28N4O2/c1-3-25(24-22(12-15-31-25)21-6-4-5-7-23(21)26-24)13-14-29-16-19(27-28-29)17-30-20-10-8-18(2)9-11-20/h4-11,16,26H,3,12-15,17H2,1-2H3
InChIKeyDTDHIMCTTNDNDN-UHFFFAOYSA-N
XLogP4.92
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-ethyl-1-[2-[4-[(4-methylphenoxy)methyl]triazol-1-yl]ethyl]-4,9-dihydro-3H-pyrano[3,4-b]indole with MolForge

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Related Compounds

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CID 5280953
Harmine Hydrochloride
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A-443654
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CID 6914614
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CID 9815570
3-[(2S)-2-amino-3-[(5-{1H-pyrazolo[3,4-c]pyridin-5-yl}pyridin-3-yl)oxy]propyl]-1H-indole
CID 16040274
3-[(2S)-2-amino-3-[(5-{3-methyl-1H-pyrazolo[3,4-c]pyridin-5-yl}pyridin-3-yl)oxy]propyl]-1H-indole
CID 23647380
3-Ethoxy-beta-carboline
CID 124477
3-Isopropoxy-9H-beta-carboline
CID 4713435
3-Butoxy-9H-beta-carboline
CID 4713436
3-Propoxy-beta-carboline
CID 4713437

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[2-[4-[(4-methylphenoxy)methyl]triazol-1-yl]ethyl]-4,9-dihydro-3H-pyrano[3,4-b]indole?
The IUPAC name of 1-ethyl-1-[2-[4-[(4-methylphenoxy)methyl]triazol-1-yl]ethyl]-4,9-dihydro-3H-pyrano[3,4-b]indole (CID 155554992) is 1-ethyl-1-[2-[4-[(4-methylphenoxy)methyl]triazol-1-yl]ethyl]-4,9-dihydro-3H-pyrano[3,4-b]indole.
What is the SMILES notation for 1-ethyl-1-[2-[4-[(4-methylphenoxy)methyl]triazol-1-yl]ethyl]-4,9-dihydro-3H-pyrano[3,4-b]indole?
The canonical SMILES for 1-ethyl-1-[2-[4-[(4-methylphenoxy)methyl]triazol-1-yl]ethyl]-4,9-dihydro-3H-pyrano[3,4-b]indole is CCC1(CCn2cc(COc3ccc(C)cc3)nn2)OCCc2c1[nH]c1ccccc21.
What is the InChIKey of 1-ethyl-1-[2-[4-[(4-methylphenoxy)methyl]triazol-1-yl]ethyl]-4,9-dihydro-3H-pyrano[3,4-b]indole?
The InChIKey is DTDHIMCTTNDNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-3-25(24-22(12-15-31-25)21-6-4-5-7-23(21)26-24)13-14-29-16-19(27-28-29)17-30-20-10-8-18(2)9-11-20/h4-11,16,26H,3,12-15,17H2,1-2H3.
What are the key properties of 1-ethyl-1-[2-[4-[(4-methylphenoxy)methyl]triazol-1-yl]ethyl]-4,9-dihydro-3H-pyrano[3,4-b]indole?
1-ethyl-1-[2-[4-[(4-methylphenoxy)methyl]triazol-1-yl]ethyl]-4,9-dihydro-3H-pyrano[3,4-b]indole has a molecular weight of 416.53 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[2-[4-[(4-methylphenoxy)methyl]triazol-1-yl]ethyl]-4,9-dihydro-3H-pyrano[3,4-b]indole is sourced from PubChem (CID 155554992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).