4-bromo-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,3-dipropylindol-2-one;1-(1H-indazol-5-yl)ethanone

C33H35BrN4O3 — CID 145350424

IUPAC4-bromo-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,3-dipropylindol-2-one;1-(1H-indazol-5-yl)ethanone
SMILESCC(=O)c1ccc2[nH]ncc2c1.CCCC1(CCC)C(=O)N(CC(=O)N2CCc3ccccc32)c2cccc(Br)c21
InChIInChI=1S/C24H27BrN2O2.C9H8N2O/c1-3-13-24(14-4-2)22-18(25)9-7-11-20(22)27(23(24)29)16-21(28)26-15-12-17-8-5-6-10-19(17)26;1-6(12)7-2-3-9-8(4-7)5-10-11-9/h5-11H,3-4,12-16H2,1-2H3;2-5H,1H3,(H,10,11)
InChIKeyBSZZRNWJVLNMRF-UHFFFAOYSA-N
MW615.57 g/mol
LogP6.99
Rot. Bonds7

About 4-bromo-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,3-dipropylindol-2-one;1-(1H-indazol-5-yl)ethanone

4-bromo-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,3-dipropylindol-2-one;1-(1H-indazol-5-yl)ethanone (PubChem CID 145350424) has the molecular formula C33H35BrN4O3 and a molecular weight of 615.57 g/mol. Its IUPAC name is 4-bromo-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,3-dipropylindol-2-one;1-(1H-indazol-5-yl)ethanone.

Molecular Properties

Compound Name4-bromo-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,3-dipropylindol-2-one;1-(1H-indazol-5-yl)ethanone
PubChem CID145350424
Molecular FormulaC33H35BrN4O3
Molecular Weight615.57 g/mol
Exact Mass614.19
IUPAC Name4-bromo-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,3-dipropylindol-2-one;1-(1H-indazol-5-yl)ethanone
SMILESCC(=O)c1ccc2[nH]ncc2c1.CCCC1(CCC)C(=O)N(CC(=O)N2CCc3ccccc32)c2cccc(Br)c21
InChIInChI=1S/C24H27BrN2O2.C9H8N2O/c1-3-13-24(14-4-2)22-18(25)9-7-11-20(22)27(23(24)29)16-21(28)26-15-12-17-8-5-6-10-19(17)26;1-6(12)7-2-3-9-8(4-7)5-10-11-9/h5-11H,3-4,12-16H2,1-2H3;2-5H,1H3,(H,10,11)
InChIKeyBSZZRNWJVLNMRF-UHFFFAOYSA-N
XLogP6.99
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.57
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,3-dipropylindol-2-one;1-(1H-indazol-5-yl)ethanone?
The IUPAC name of 4-bromo-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,3-dipropylindol-2-one;1-(1H-indazol-5-yl)ethanone (CID 145350424) is 4-bromo-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,3-dipropylindol-2-one;1-(1H-indazol-5-yl)ethanone.
What is the SMILES notation for 4-bromo-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,3-dipropylindol-2-one;1-(1H-indazol-5-yl)ethanone?
The canonical SMILES for 4-bromo-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,3-dipropylindol-2-one;1-(1H-indazol-5-yl)ethanone is CC(=O)c1ccc2[nH]ncc2c1.CCCC1(CCC)C(=O)N(CC(=O)N2CCc3ccccc32)c2cccc(Br)c21.
What is the InChIKey of 4-bromo-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,3-dipropylindol-2-one;1-(1H-indazol-5-yl)ethanone?
The InChIKey is BSZZRNWJVLNMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O2.C9H8N2O/c1-3-13-24(14-4-2)22-18(25)9-7-11-20(22)27(23(24)29)16-21(28)26-15-12-17-8-5-6-10-19(17)26;1-6(12)7-2-3-9-8(4-7)5-10-11-9/h5-11H,3-4,12-16H2,1-2H3;2-5H,1H3,(H,10,11).
What are the key properties of 4-bromo-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,3-dipropylindol-2-one;1-(1H-indazol-5-yl)ethanone?
4-bromo-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,3-dipropylindol-2-one;1-(1H-indazol-5-yl)ethanone has a molecular weight of 615.57 g/mol, XLogP of 6.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,3-dipropylindol-2-one;1-(1H-indazol-5-yl)ethanone is sourced from PubChem (CID 145350424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).