2-bromo-6-chloroindeno[2,1-c]quinolin-7-one;2-bromo-6-(4-pyridin-2-ylpiperazin-1-yl)indeno[2,1-c]quinolin-7-one

C41H26Br2ClN5O2 — CID 158518346

IUPAC2-bromo-6-chloroindeno[2,1-c]quinolin-7-one;2-bromo-6-(4-pyridin-2-ylpiperazin-1-yl)indeno[2,1-c]quinolin-7-one
SMILESO=C1c2ccccc2-c2c1c(Cl)nc1ccc(Br)cc21.O=C1c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Br)cc21
InChIInChI=1S/C25H19BrN4O.C16H7BrClNO/c26-16-8-9-20-19(15-16)22-17-5-1-2-6-18(17)24(31)23(22)25(28-20)30-13-11-29(12-14-30)21-7-3-4-10-27-21;17-8-5-6-12-11(7-8)13-9-3-1-2-4-10(9)15(20)14(13)16(18)19-12/h1-10,15H,11-14H2;1-7H
InChIKeyHLXDPNQZXVVBGO-UHFFFAOYSA-N
MW815.95 g/mol
LogP9.79
Rot. Bonds2

About 2-bromo-6-chloroindeno[2,1-c]quinolin-7-one;2-bromo-6-(4-pyridin-2-ylpiperazin-1-yl)indeno[2,1-c]quinolin-7-one

2-bromo-6-chloroindeno[2,1-c]quinolin-7-one;2-bromo-6-(4-pyridin-2-ylpiperazin-1-yl)indeno[2,1-c]quinolin-7-one (PubChem CID 158518346) has the molecular formula C41H26Br2ClN5O2 and a molecular weight of 815.95 g/mol. Its IUPAC name is 2-bromo-6-chloroindeno[2,1-c]quinolin-7-one;2-bromo-6-(4-pyridin-2-ylpiperazin-1-yl)indeno[2,1-c]quinolin-7-one.

Molecular Properties

Compound Name2-bromo-6-chloroindeno[2,1-c]quinolin-7-one;2-bromo-6-(4-pyridin-2-ylpiperazin-1-yl)indeno[2,1-c]quinolin-7-one
PubChem CID158518346
Molecular FormulaC41H26Br2ClN5O2
Molecular Weight815.95 g/mol
Exact Mass813.01
IUPAC Name2-bromo-6-chloroindeno[2,1-c]quinolin-7-one;2-bromo-6-(4-pyridin-2-ylpiperazin-1-yl)indeno[2,1-c]quinolin-7-one
SMILESO=C1c2ccccc2-c2c1c(Cl)nc1ccc(Br)cc21.O=C1c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Br)cc21
InChIInChI=1S/C25H19BrN4O.C16H7BrClNO/c26-16-8-9-20-19(15-16)22-17-5-1-2-6-18(17)24(31)23(22)25(28-20)30-13-11-29(12-14-30)21-7-3-4-10-27-21;17-8-5-6-12-11(7-8)13-9-3-1-2-4-10(9)15(20)14(13)16(18)19-12/h1-10,15H,11-14H2;1-7H
InChIKeyHLXDPNQZXVVBGO-UHFFFAOYSA-N
XLogP9.79
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.95
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-chloroindeno[2,1-c]quinolin-7-one;2-bromo-6-(4-pyridin-2-ylpiperazin-1-yl)indeno[2,1-c]quinolin-7-one?
The IUPAC name of 2-bromo-6-chloroindeno[2,1-c]quinolin-7-one;2-bromo-6-(4-pyridin-2-ylpiperazin-1-yl)indeno[2,1-c]quinolin-7-one (CID 158518346) is 2-bromo-6-chloroindeno[2,1-c]quinolin-7-one;2-bromo-6-(4-pyridin-2-ylpiperazin-1-yl)indeno[2,1-c]quinolin-7-one.
What is the SMILES notation for 2-bromo-6-chloroindeno[2,1-c]quinolin-7-one;2-bromo-6-(4-pyridin-2-ylpiperazin-1-yl)indeno[2,1-c]quinolin-7-one?
The canonical SMILES for 2-bromo-6-chloroindeno[2,1-c]quinolin-7-one;2-bromo-6-(4-pyridin-2-ylpiperazin-1-yl)indeno[2,1-c]quinolin-7-one is O=C1c2ccccc2-c2c1c(Cl)nc1ccc(Br)cc21.O=C1c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Br)cc21.
What is the InChIKey of 2-bromo-6-chloroindeno[2,1-c]quinolin-7-one;2-bromo-6-(4-pyridin-2-ylpiperazin-1-yl)indeno[2,1-c]quinolin-7-one?
The InChIKey is HLXDPNQZXVVBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN4O.C16H7BrClNO/c26-16-8-9-20-19(15-16)22-17-5-1-2-6-18(17)24(31)23(22)25(28-20)30-13-11-29(12-14-30)21-7-3-4-10-27-21;17-8-5-6-12-11(7-8)13-9-3-1-2-4-10(9)15(20)14(13)16(18)19-12/h1-10,15H,11-14H2;1-7H.
What are the key properties of 2-bromo-6-chloroindeno[2,1-c]quinolin-7-one;2-bromo-6-(4-pyridin-2-ylpiperazin-1-yl)indeno[2,1-c]quinolin-7-one?
2-bromo-6-chloroindeno[2,1-c]quinolin-7-one;2-bromo-6-(4-pyridin-2-ylpiperazin-1-yl)indeno[2,1-c]quinolin-7-one has a molecular weight of 815.95 g/mol, XLogP of 9.79, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-chloroindeno[2,1-c]quinolin-7-one;2-bromo-6-(4-pyridin-2-ylpiperazin-1-yl)indeno[2,1-c]quinolin-7-one is sourced from PubChem (CID 158518346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).