5-bromo-2-methyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-2,3-dihydro-1H-indole

C22H27BrN2 — CID 12800942

IUPAC5-bromo-2-methyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-2,3-dihydro-1H-indole
SMILESCC1Nc2ccc(Br)cc2C1CCN1CCC(c2ccccc2)CC1
InChIInChI=1S/C22H27BrN2/c1-16-20(21-15-19(23)7-8-22(21)24-16)11-14-25-12-9-18(10-13-25)17-5-3-2-4-6-17/h2-8,15-16,18,20,24H,9-14H2,1H3
InChIKeyVPYWDWADZWKQHJ-UHFFFAOYSA-N
MW399.38 g/mol
LogP5.62
Rot. Bonds4

About 5-bromo-2-methyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-2,3-dihydro-1H-indole

5-bromo-2-methyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-2,3-dihydro-1H-indole (PubChem CID 12800942) has the molecular formula C22H27BrN2 and a molecular weight of 399.38 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-2,3-dihydro-1H-indole.

Molecular Properties

Compound Name5-bromo-2-methyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-2,3-dihydro-1H-indole
PubChem CID12800942
Molecular FormulaC22H27BrN2
Molecular Weight399.38 g/mol
Exact Mass398.14
IUPAC Name5-bromo-2-methyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-2,3-dihydro-1H-indole
SMILESCC1Nc2ccc(Br)cc2C1CCN1CCC(c2ccccc2)CC1
InChIInChI=1S/C22H27BrN2/c1-16-20(21-15-19(23)7-8-22(21)24-16)11-14-25-12-9-18(10-13-25)17-5-3-2-4-6-17/h2-8,15-16,18,20,24H,9-14H2,1H3
InChIKeyVPYWDWADZWKQHJ-UHFFFAOYSA-N
XLogP5.62
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.38
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-Bromoindoline
CID 3411566
(3aS,9bS)-8-bromo-5-(4-bromophenyl)-3a-methyl-2,3,4,9b-tetrahydro-1H-pyrrolo[2,3-c]quinoline
CID 153287557
US10233152, Example 33
CID 129279721
(2S)-5-bromo-2-methyl-2,3-dihydro-1H-indole
CID 40815975
(2R)-5-bromo-2-methyl-2,3-dihydro-1H-indole
CID 11984031
5-bromo-1-methyl-2,3-dihydro-1H-indole
CID 19361435
5-bromo-3,3-dimethyl-2,3-dihydro-1H-indole
CID 11183719
5'-Bromo-1',2'-dihydrospiro(cyclopentane-1,3'-indole)
CID 54593900
(4aS,9bR)-5-phenyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
CID 13014393
(4aS,9bR)-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
CID 7043990
2-[(4aS,9aS)-6-bromo-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethanamine
CID 90677416
US10233152, Example 86
CID 129279704

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-2,3-dihydro-1H-indole?
The IUPAC name of 5-bromo-2-methyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-2,3-dihydro-1H-indole (CID 12800942) is 5-bromo-2-methyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-2,3-dihydro-1H-indole.
What is the SMILES notation for 5-bromo-2-methyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-2,3-dihydro-1H-indole?
The canonical SMILES for 5-bromo-2-methyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-2,3-dihydro-1H-indole is CC1Nc2ccc(Br)cc2C1CCN1CCC(c2ccccc2)CC1.
What is the InChIKey of 5-bromo-2-methyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-2,3-dihydro-1H-indole?
The InChIKey is VPYWDWADZWKQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2/c1-16-20(21-15-19(23)7-8-22(21)24-16)11-14-25-12-9-18(10-13-25)17-5-3-2-4-6-17/h2-8,15-16,18,20,24H,9-14H2,1H3.
What are the key properties of 5-bromo-2-methyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-2,3-dihydro-1H-indole?
5-bromo-2-methyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-2,3-dihydro-1H-indole has a molecular weight of 399.38 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-2,3-dihydro-1H-indole is sourced from PubChem (CID 12800942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).