1,2-dimethoxybenzene;1-ethyl-3,3a,7,7a-tetrahydro-2H-indol-6-one

C18H25NO3 — CID 177037126

IUPAC1,2-dimethoxybenzene;1-ethyl-3,3a,7,7a-tetrahydro-2H-indol-6-one
SMILESCCN1CCC2C=CC(=O)CC21.COc1ccccc1OC
InChIInChI=1S/C10H15NO.C8H10O2/c1-2-11-6-5-8-3-4-9(12)7-10(8)11;1-9-7-5-3-4-6-8(7)10-2/h3-4,8,10H,2,5-7H2,1H3;3-6H,1-2H3
InChIKeyIADZIOPDEWTACD-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.93
Rot. Bonds3

About 1,2-dimethoxybenzene;1-ethyl-3,3a,7,7a-tetrahydro-2H-indol-6-one

1,2-dimethoxybenzene;1-ethyl-3,3a,7,7a-tetrahydro-2H-indol-6-one (PubChem CID 177037126) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 1,2-dimethoxybenzene;1-ethyl-3,3a,7,7a-tetrahydro-2H-indol-6-one.

Molecular Properties

Compound Name1,2-dimethoxybenzene;1-ethyl-3,3a,7,7a-tetrahydro-2H-indol-6-one
PubChem CID177037126
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name1,2-dimethoxybenzene;1-ethyl-3,3a,7,7a-tetrahydro-2H-indol-6-one
SMILESCCN1CCC2C=CC(=O)CC21.COc1ccccc1OC
InChIInChI=1S/C10H15NO.C8H10O2/c1-2-11-6-5-8-3-4-9(12)7-10(8)11;1-9-7-5-3-4-6-8(7)10-2/h3-4,8,10H,2,5-7H2,1H3;3-6H,1-2H3
InChIKeyIADZIOPDEWTACD-UHFFFAOYSA-N
XLogP2.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,2-dimethoxybenzene;1,7-dimethyl-3,3a,7,7a-tetrahydro-2H-indol-6-one
CID 171562818
1-(1-ethylpiperidin-4-yl)-2-(2-methoxyphenoxy)ethanol
CID 117238772
1-ethyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole;oxalic acid
CID 162327330
1-ethylsulfonyl-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane
CID 110799657
2-(2-methoxyphenyl)-1-propylpiperidine
CID 102544278
1-[2-(2-chloro-6-methoxyphenyl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine
CID 104818684
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-N'-(2-methoxyphenyl)oxamide
CID 2206007
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 28706937
(2-methoxyphenyl)-[2-(sulfanylmethyl)pyrrolidin-1-yl]methanone
CID 20623537
1,2-dimethoxybenzene;4-methyl-3,3a,5,6,6a,6b-hexahydro-1aH-oxireno[2,3-e]indol-2-one
CID 171567428
(2-methoxyphenyl)-[(2R)-2-(sulfanylmethyl)pyrrolidin-1-yl]methanone
CID 59949488
[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(3-methoxythiophen-2-yl)methanone
CID 129430320

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxybenzene;1-ethyl-3,3a,7,7a-tetrahydro-2H-indol-6-one?
The IUPAC name of 1,2-dimethoxybenzene;1-ethyl-3,3a,7,7a-tetrahydro-2H-indol-6-one (CID 177037126) is 1,2-dimethoxybenzene;1-ethyl-3,3a,7,7a-tetrahydro-2H-indol-6-one.
What is the SMILES notation for 1,2-dimethoxybenzene;1-ethyl-3,3a,7,7a-tetrahydro-2H-indol-6-one?
The canonical SMILES for 1,2-dimethoxybenzene;1-ethyl-3,3a,7,7a-tetrahydro-2H-indol-6-one is CCN1CCC2C=CC(=O)CC21.COc1ccccc1OC.
What is the InChIKey of 1,2-dimethoxybenzene;1-ethyl-3,3a,7,7a-tetrahydro-2H-indol-6-one?
The InChIKey is IADZIOPDEWTACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO.C8H10O2/c1-2-11-6-5-8-3-4-9(12)7-10(8)11;1-9-7-5-3-4-6-8(7)10-2/h3-4,8,10H,2,5-7H2,1H3;3-6H,1-2H3.
What are the key properties of 1,2-dimethoxybenzene;1-ethyl-3,3a,7,7a-tetrahydro-2H-indol-6-one?
1,2-dimethoxybenzene;1-ethyl-3,3a,7,7a-tetrahydro-2H-indol-6-one has a molecular weight of 303.40 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxybenzene;1-ethyl-3,3a,7,7a-tetrahydro-2H-indol-6-one is sourced from PubChem (CID 177037126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).