(1S)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C24H17BrN2O5 — CID 1398900

IUPAC(1S)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cc(C)ccn2)cc(Br)c1O
InChIInChI=1S/C24H17BrN2O5/c1-12-7-8-26-18(9-12)27-20(13-10-15(25)22(29)17(11-13)31-2)19-21(28)14-5-3-4-6-16(14)32-23(19)24(27)30/h3-11,20,29H,1-2H3/t20-/m0/s1
InChIKeyVXZHSUPYQOJGBW-FQEVSTJZSA-N
MW493.31 g/mol
LogP4.72
Rot. Bonds3

About (1S)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 1398900) has the molecular formula C24H17BrN2O5 and a molecular weight of 493.31 g/mol. Its IUPAC name is (1S)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID1398900
Molecular FormulaC24H17BrN2O5
Molecular Weight493.31 g/mol
Exact Mass492.03
IUPAC Name(1S)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cc(C)ccn2)cc(Br)c1O
InChIInChI=1S/C24H17BrN2O5/c1-12-7-8-26-18(9-12)27-20(13-10-15(25)22(29)17(11-13)31-2)19-21(28)14-5-3-4-6-16(14)32-23(19)24(27)30/h3-11,20,29H,1-2H3/t20-/m0/s1
InChIKeyVXZHSUPYQOJGBW-FQEVSTJZSA-N
XLogP4.72
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.31
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-1-(4-hydroxy-3-methoxyphenyl)-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1401790
(1S)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(5-chloro-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1405557
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852470
7-bromo-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4708788
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706865
(1S)-1-(3-hydroxyphenyl)-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1402414
2-(4-methyl-2-pyridinyl)-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819158
1-(3-ethoxyphenyl)-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4911357
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-chloro-2-(5-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4709177
(1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27316461
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-bromophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857838
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4704911

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 1398900) is (1S)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cc(C)ccn2)cc(Br)c1O.
What is the InChIKey of (1S)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is VXZHSUPYQOJGBW-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H17BrN2O5/c1-12-7-8-26-18(9-12)27-20(13-10-15(25)22(29)17(11-13)31-2)19-21(28)14-5-3-4-6-16(14)32-23(19)24(27)30/h3-11,20,29H,1-2H3/t20-/m0/s1.
What are the key properties of (1S)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 493.31 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 1398900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).