6-bromo-4-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1H-indole

C22H21BrN2 — CID 70483002

IUPAC6-bromo-4-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1H-indole
SMILESBrc1cc(C=CCN2CC=C(c3ccccc3)CC2)c2cc[nH]c2c1
InChIInChI=1S/C22H21BrN2/c23-20-15-19(21-8-11-24-22(21)16-20)7-4-12-25-13-9-18(10-14-25)17-5-2-1-3-6-17/h1-9,11,15-16,24H,10,12-14H2
InChIKeyCDMYCFIDVBKYHD-UHFFFAOYSA-N
MW393.33 g/mol
LogP5.73
Rot. Bonds4

About 6-bromo-4-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1H-indole

6-bromo-4-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1H-indole (PubChem CID 70483002) has the molecular formula C22H21BrN2 and a molecular weight of 393.33 g/mol. Its IUPAC name is 6-bromo-4-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1H-indole.

Molecular Properties

Compound Name6-bromo-4-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1H-indole
PubChem CID70483002
Molecular FormulaC22H21BrN2
Molecular Weight393.33 g/mol
Exact Mass392.09
IUPAC Name6-bromo-4-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1H-indole
SMILESBrc1cc(C=CCN2CC=C(c3ccccc3)CC2)c2cc[nH]c2c1
InChIInChI=1S/C22H21BrN2/c23-20-15-19(21-8-11-24-22(21)16-20)7-4-12-25-13-9-18(10-14-25)17-5-2-1-3-6-17/h1-9,11,15-16,24H,10,12-14H2
InChIKeyCDMYCFIDVBKYHD-UHFFFAOYSA-N
XLogP5.73
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.33
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1H-indole?
The IUPAC name of 6-bromo-4-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1H-indole (CID 70483002) is 6-bromo-4-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1H-indole.
What is the SMILES notation for 6-bromo-4-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1H-indole?
The canonical SMILES for 6-bromo-4-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1H-indole is Brc1cc(C=CCN2CC=C(c3ccccc3)CC2)c2cc[nH]c2c1.
What is the InChIKey of 6-bromo-4-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1H-indole?
The InChIKey is CDMYCFIDVBKYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2/c23-20-15-19(21-8-11-24-22(21)16-20)7-4-12-25-13-9-18(10-14-25)17-5-2-1-3-6-17/h1-9,11,15-16,24H,10,12-14H2.
What are the key properties of 6-bromo-4-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1H-indole?
6-bromo-4-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1H-indole has a molecular weight of 393.33 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1H-indole is sourced from PubChem (CID 70483002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).