2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one

C24H27BrN4O4 — CID 67531860

IUPAC2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
SMILESCc1c(C=C2C(=O)Nc3ccc(Br)cc32)[nH]c2c1C(=O)N(C[C@@H](O)CN1CCOCC1)CC2
InChIInChI=1S/C24H27BrN4O4/c1-14-21(11-18-17-10-15(25)2-3-19(17)27-23(18)31)26-20-4-5-29(24(32)22(14)20)13-16(30)12-28-6-8-33-9-7-28/h2-3,10-11,16,26,30H,4-9,12-13H2,1H3,(H,27,31)/t16-/m0/s1
InChIKeyVCBCRYYQFWUQAQ-INIZCTEOSA-N
MW515.41 g/mol
LogP2.27
Rot. Bonds5

About 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one

2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one (PubChem CID 67531860) has the molecular formula C24H27BrN4O4 and a molecular weight of 515.41 g/mol. Its IUPAC name is 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
PubChem CID67531860
Molecular FormulaC24H27BrN4O4
Molecular Weight515.41 g/mol
Exact Mass514.12
IUPAC Name2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
SMILESCc1c(C=C2C(=O)Nc3ccc(Br)cc32)[nH]c2c1C(=O)N(C[C@@H](O)CN1CCOCC1)CC2
InChIInChI=1S/C24H27BrN4O4/c1-14-21(11-18-17-10-15(25)2-3-19(17)27-23(18)31)26-20-4-5-29(24(32)22(14)20)13-16(30)12-28-6-8-33-9-7-28/h2-3,10-11,16,26,30H,4-9,12-13H2,1H3,(H,27,31)/t16-/m0/s1
InChIKeyVCBCRYYQFWUQAQ-INIZCTEOSA-N
XLogP2.27
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.41
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one (CID 67531860) is 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one is Cc1c(C=C2C(=O)Nc3ccc(Br)cc32)[nH]c2c1C(=O)N(C[C@@H](O)CN1CCOCC1)CC2.
What is the InChIKey of 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?
The InChIKey is VCBCRYYQFWUQAQ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27BrN4O4/c1-14-21(11-18-17-10-15(25)2-3-19(17)27-23(18)31)26-20-4-5-29(24(32)22(14)20)13-16(30)12-28-6-8-33-9-7-28/h2-3,10-11,16,26,30H,4-9,12-13H2,1H3,(H,27,31)/t16-/m0/s1.
What are the key properties of 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?
2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one has a molecular weight of 515.41 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-5-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 67531860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).