(1-ethyl-3,3-dimethylcyclobutyl)-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)methanone

C21H25NO2 — CID 138457673

IUPAC(1-ethyl-3,3-dimethylcyclobutyl)-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)methanone
SMILESCCC1(C(=O)N2CCc3c2cc(O)c2ccccc32)CC(C)(C)C1
InChIInChI=1S/C21H25NO2/c1-4-21(12-20(2,3)13-21)19(24)22-10-9-15-14-7-5-6-8-16(14)18(23)11-17(15)22/h5-8,11,23H,4,9-10,12-13H2,1-3H3
InChIKeyBLPFCCYKNUHBBQ-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.65
Rot. Bonds2

About (1-ethyl-3,3-dimethylcyclobutyl)-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)methanone

(1-ethyl-3,3-dimethylcyclobutyl)-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)methanone (PubChem CID 138457673) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (1-ethyl-3,3-dimethylcyclobutyl)-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)methanone.

Molecular Properties

Compound Name(1-ethyl-3,3-dimethylcyclobutyl)-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)methanone
PubChem CID138457673
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name(1-ethyl-3,3-dimethylcyclobutyl)-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)methanone
SMILESCCC1(C(=O)N2CCc3c2cc(O)c2ccccc32)CC(C)(C)C1
InChIInChI=1S/C21H25NO2/c1-4-21(12-20(2,3)13-21)19(24)22-10-9-15-14-7-5-6-8-16(14)18(23)11-17(15)22/h5-8,11,23H,4,9-10,12-13H2,1-3H3
InChIKeyBLPFCCYKNUHBBQ-UHFFFAOYSA-N
XLogP4.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-(5-methyl-1H-pyrrol-2-yl)methanone
CID 138457795
tert-butyl 5-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)thiophene-2-carboxylate
CID 123537664
[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrrol-2-yl]-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)methanone
CID 138457646
[1-(chloromethyl)-3-[3-[1-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)cyclopropyl]propanoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
CID 123211111
(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-[5-(2-hydroxyethoxy)-6-methoxy-1H-indol-2-yl]methanone
CID 144807026
(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-indol-2-yl]methanone
CID 71170206
(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-[6-methoxy-5-[2-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)ethoxy]-1H-indol-2-yl]methanone
CID 144806949
4-(4-ethylpiperidine-4-carbonyl)-1,3-dihydroquinoxalin-2-one
CID 63127785
1-(4-hydroxy-2,3-dihydroindol-1-yl)ethanone
CID 19598465
1-(4-hydroxy-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 123314789
(3-ethylpyrrolidin-3-yl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone
CID 63776796
tert-butyl 5-acetyloxy-1,2-dihydrobenzo[e]indole-3-carboxylate;chloromethane
CID 144891971

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-3,3-dimethylcyclobutyl)-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)methanone?
The IUPAC name of (1-ethyl-3,3-dimethylcyclobutyl)-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)methanone (CID 138457673) is (1-ethyl-3,3-dimethylcyclobutyl)-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)methanone.
What is the SMILES notation for (1-ethyl-3,3-dimethylcyclobutyl)-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)methanone?
The canonical SMILES for (1-ethyl-3,3-dimethylcyclobutyl)-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)methanone is CCC1(C(=O)N2CCc3c2cc(O)c2ccccc32)CC(C)(C)C1.
What is the InChIKey of (1-ethyl-3,3-dimethylcyclobutyl)-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)methanone?
The InChIKey is BLPFCCYKNUHBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-4-21(12-20(2,3)13-21)19(24)22-10-9-15-14-7-5-6-8-16(14)18(23)11-17(15)22/h5-8,11,23H,4,9-10,12-13H2,1-3H3.
What are the key properties of (1-ethyl-3,3-dimethylcyclobutyl)-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)methanone?
(1-ethyl-3,3-dimethylcyclobutyl)-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)methanone has a molecular weight of 323.44 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-3,3-dimethylcyclobutyl)-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)methanone is sourced from PubChem (CID 138457673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).