5-methoxy-3,3-dimethyl-1-(2-phenylethyl)-2H-indole

C19H23NO — CID 21328314

IUPAC5-methoxy-3,3-dimethyl-1-(2-phenylethyl)-2H-indole
SMILESCOc1ccc2c(c1)C(C)(C)CN2CCc1ccccc1
InChIInChI=1S/C19H23NO/c1-19(2)14-20(12-11-15-7-5-4-6-8-15)18-10-9-16(21-3)13-17(18)19/h4-10,13H,11-12,14H2,1-3H3
InChIKeyZYCYWWPJVHZVHF-UHFFFAOYSA-N
MW281.40 g/mol
LogP4.04
Rot. Bonds4

About 5-methoxy-3,3-dimethyl-1-(2-phenylethyl)-2H-indole

5-methoxy-3,3-dimethyl-1-(2-phenylethyl)-2H-indole (PubChem CID 21328314) has the molecular formula C19H23NO and a molecular weight of 281.40 g/mol. Its IUPAC name is 5-methoxy-3,3-dimethyl-1-(2-phenylethyl)-2H-indole.

Molecular Properties

Compound Name5-methoxy-3,3-dimethyl-1-(2-phenylethyl)-2H-indole
PubChem CID21328314
Molecular FormulaC19H23NO
Molecular Weight281.40 g/mol
Exact Mass281.18
IUPAC Name5-methoxy-3,3-dimethyl-1-(2-phenylethyl)-2H-indole
SMILESCOc1ccc2c(c1)C(C)(C)CN2CCc1ccccc1
InChIInChI=1S/C19H23NO/c1-19(2)14-20(12-11-15-7-5-4-6-8-15)18-10-9-16(21-3)13-17(18)19/h4-10,13H,11-12,14H2,1-3H3
InChIKeyZYCYWWPJVHZVHF-UHFFFAOYSA-N
XLogP4.04
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

Ganstigmine
CID 9823294
Spiro(2H-1-benzopyran-2,2'-(2H)indol)-6-ol, 1',3'-dihydro-1',3',3'-trimethyl-
CID 90866
5-methoxy-2,3-dihydro-1H-indole
CID 10701974
(4aS,9aS)-2,4a,9-trimethyl-2H,3H,4H,4aH,9H,9aH-indolo[3,2-e][1,2]oxazin-6-yl N-(2-methylphenyl)carbamate
CID 9822470
(4aS,9aS)-2,4a,9-trimethyl-2H,3H,4H,4aH,9H,9aH-indolo[3,2-e][1,2]oxazin-6-yl N-phenylcarbamate
CID 10915203
N-methylphenserine
CID 13006041
[2-(1-Benzenesulfonyl-5-methoxy-2,3-dihydro-1H-indol-3-yl)-ethyl]-dimethyl-amine
CID 10269916
5-(3-piperidin-1-ylpropoxy)-2,3-dihydro-1H-indole
CID 11724369
n,n-Dimethyl 2-(5-methoxy-2,3-dihydro-1h-indol-3-yl)ethylamine
CID 11806221
(2R)-1,1,1-trifluoro-3-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol
CID 91669216
(2R)-1,1,1-trifluoro-3-[5-fluoro-3-[3-(trifluoromethoxy)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol
CID 118014260
(2R)-1,1,1-trifluoro-3-[7-fluoro-3-[3-(trifluoromethoxy)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol
CID 118014264

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3,3-dimethyl-1-(2-phenylethyl)-2H-indole?
The IUPAC name of 5-methoxy-3,3-dimethyl-1-(2-phenylethyl)-2H-indole (CID 21328314) is 5-methoxy-3,3-dimethyl-1-(2-phenylethyl)-2H-indole.
What is the SMILES notation for 5-methoxy-3,3-dimethyl-1-(2-phenylethyl)-2H-indole?
The canonical SMILES for 5-methoxy-3,3-dimethyl-1-(2-phenylethyl)-2H-indole is COc1ccc2c(c1)C(C)(C)CN2CCc1ccccc1.
What is the InChIKey of 5-methoxy-3,3-dimethyl-1-(2-phenylethyl)-2H-indole?
The InChIKey is ZYCYWWPJVHZVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO/c1-19(2)14-20(12-11-15-7-5-4-6-8-15)18-10-9-16(21-3)13-17(18)19/h4-10,13H,11-12,14H2,1-3H3.
What are the key properties of 5-methoxy-3,3-dimethyl-1-(2-phenylethyl)-2H-indole?
5-methoxy-3,3-dimethyl-1-(2-phenylethyl)-2H-indole has a molecular weight of 281.40 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3,3-dimethyl-1-(2-phenylethyl)-2H-indole is sourced from PubChem (CID 21328314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).