6-bromo-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-3-methyl-1-(oxan-4-ylsulfanyl)-2,3-dihydroindole-4-carboxamide

C24H32BrN3O4S — CID 142345715

IUPAC6-bromo-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-3-methyl-1-(oxan-4-ylsulfanyl)-2,3-dihydroindole-4-carboxamide
SMILESCN/C(C)=C\C(OC)=C(/C=O)CNC(=O)c1cc(Br)cc2c1C(C)CN2SC1CCOCC1
InChIInChI=1S/C24H32BrN3O4S/c1-15-13-28(33-19-5-7-32-8-6-19)21-11-18(25)10-20(23(15)21)24(30)27-12-17(14-29)22(31-4)9-16(2)26-3/h9-11,14-15,19,26H,5-8,12-13H2,1-4H3,(H,27,30)/b16-9-,22-17+
InChIKeyZXZAKZQPEDNYTA-ZIZNFBSCSA-N
MW538.51 g/mol
LogP4.15
Rot. Bonds9

About 6-bromo-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-3-methyl-1-(oxan-4-ylsulfanyl)-2,3-dihydroindole-4-carboxamide

6-bromo-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-3-methyl-1-(oxan-4-ylsulfanyl)-2,3-dihydroindole-4-carboxamide (PubChem CID 142345715) has the molecular formula C24H32BrN3O4S and a molecular weight of 538.51 g/mol. Its IUPAC name is 6-bromo-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-3-methyl-1-(oxan-4-ylsulfanyl)-2,3-dihydroindole-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-3-methyl-1-(oxan-4-ylsulfanyl)-2,3-dihydroindole-4-carboxamide
PubChem CID142345715
Molecular FormulaC24H32BrN3O4S
Molecular Weight538.51 g/mol
Exact Mass537.13
IUPAC Name6-bromo-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-3-methyl-1-(oxan-4-ylsulfanyl)-2,3-dihydroindole-4-carboxamide
SMILESCN/C(C)=C\C(OC)=C(/C=O)CNC(=O)c1cc(Br)cc2c1C(C)CN2SC1CCOCC1
InChIInChI=1S/C24H32BrN3O4S/c1-15-13-28(33-19-5-7-32-8-6-19)21-11-18(25)10-20(23(15)21)24(30)27-12-17(14-29)22(31-4)9-16(2)26-3/h9-11,14-15,19,26H,5-8,12-13H2,1-4H3,(H,27,30)/b16-9-,22-17+
InChIKeyZXZAKZQPEDNYTA-ZIZNFBSCSA-N
XLogP4.15
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.51
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-3-methyl-1-(oxan-4-ylsulfanyl)-2,3-dihydroindole-4-carboxamide?
The IUPAC name of 6-bromo-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-3-methyl-1-(oxan-4-ylsulfanyl)-2,3-dihydroindole-4-carboxamide (CID 142345715) is 6-bromo-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-3-methyl-1-(oxan-4-ylsulfanyl)-2,3-dihydroindole-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-3-methyl-1-(oxan-4-ylsulfanyl)-2,3-dihydroindole-4-carboxamide?
The canonical SMILES for 6-bromo-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-3-methyl-1-(oxan-4-ylsulfanyl)-2,3-dihydroindole-4-carboxamide is CN/C(C)=C\C(OC)=C(/C=O)CNC(=O)c1cc(Br)cc2c1C(C)CN2SC1CCOCC1.
What is the InChIKey of 6-bromo-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-3-methyl-1-(oxan-4-ylsulfanyl)-2,3-dihydroindole-4-carboxamide?
The InChIKey is ZXZAKZQPEDNYTA-ZIZNFBSCSA-N. The full InChI is InChI=1S/C24H32BrN3O4S/c1-15-13-28(33-19-5-7-32-8-6-19)21-11-18(25)10-20(23(15)21)24(30)27-12-17(14-29)22(31-4)9-16(2)26-3/h9-11,14-15,19,26H,5-8,12-13H2,1-4H3,(H,27,30)/b16-9-,22-17+.
What are the key properties of 6-bromo-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-3-methyl-1-(oxan-4-ylsulfanyl)-2,3-dihydroindole-4-carboxamide?
6-bromo-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-3-methyl-1-(oxan-4-ylsulfanyl)-2,3-dihydroindole-4-carboxamide has a molecular weight of 538.51 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-3-methyl-1-(oxan-4-ylsulfanyl)-2,3-dihydroindole-4-carboxamide is sourced from PubChem (CID 142345715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).