1-[(3-hydroxycyclobutyl)methyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one

C16H19NO2 — CID 167982839

IUPAC1-[(3-hydroxycyclobutyl)methyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one
SMILESO=C1CCC2CN(CC3CC(O)C3)c3cccc1c32
InChIInChI=1S/C16H19NO2/c18-12-6-10(7-12)8-17-9-11-4-5-15(19)13-2-1-3-14(17)16(11)13/h1-3,10-12,18H,4-9H2
InChIKeyDEHUYVGMKYRQPA-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.34
Rot. Bonds2

About 1-[(3-hydroxycyclobutyl)methyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one

1-[(3-hydroxycyclobutyl)methyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one (PubChem CID 167982839) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-[(3-hydroxycyclobutyl)methyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one.

Molecular Properties

Compound Name1-[(3-hydroxycyclobutyl)methyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one
PubChem CID167982839
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name1-[(3-hydroxycyclobutyl)methyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one
SMILESO=C1CCC2CN(CC3CC(O)C3)c3cccc1c32
InChIInChI=1S/C16H19NO2/c18-12-6-10(7-12)8-17-9-11-4-5-15(19)13-2-1-3-14(17)16(11)13/h1-3,10-12,18H,4-9H2
InChIKeyDEHUYVGMKYRQPA-UHFFFAOYSA-N
XLogP2.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-2-methyl-1,4-bis(5-oxo-2,2a,3,4-tetrahydrobenzo[cd]indol-1-yl)but-2-ene-1,4-dione
CID 167879612
(2aS)-N,N-dimethyl-5-oxo-2,2a,3,4-tetrahydrobenzo[cd]indole-1-sulfonamide
CID 124617739
1-[1-(1-ethylpiperidin-4-yl)piperidine-4-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one
CID 167957610
2-(10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)acetic acid
CID 59257860
2-(10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)acetaldehyde
CID 59257859
1-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one
CID 167871523
1-[2-(2-fluorophenyl)-3-oxopiperazine-1-carbonyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one
CID 167942672
2,2a,3,4-tetrahydro-1H-benzo[cd]indol-5-one;hydrochloride
CID 75481080
(3aR)-2-[(1-ethylpiperidin-4-yl)methyl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one
CID 70900021
2-[2-[(1R,3R)-3-hydroxy-5-oxocycloheptyl]ethyl]isoindole-1,3-dione
CID 90392502
tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-one
CID 24972989
4-(aminomethyl)-5-fluoro-3,4-dihydro-2H-naphthalen-1-one
CID 82505066

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxycyclobutyl)methyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one?
The IUPAC name of 1-[(3-hydroxycyclobutyl)methyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one (CID 167982839) is 1-[(3-hydroxycyclobutyl)methyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one.
What is the SMILES notation for 1-[(3-hydroxycyclobutyl)methyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one?
The canonical SMILES for 1-[(3-hydroxycyclobutyl)methyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one is O=C1CCC2CN(CC3CC(O)C3)c3cccc1c32.
What is the InChIKey of 1-[(3-hydroxycyclobutyl)methyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one?
The InChIKey is DEHUYVGMKYRQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c18-12-6-10(7-12)8-17-9-11-4-5-15(19)13-2-1-3-14(17)16(11)13/h1-3,10-12,18H,4-9H2.
What are the key properties of 1-[(3-hydroxycyclobutyl)methyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one?
1-[(3-hydroxycyclobutyl)methyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one has a molecular weight of 257.33 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxycyclobutyl)methyl]-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one is sourced from PubChem (CID 167982839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).