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

C22H30BrN3O3S — CID 142345652

IUPAC6-bromo-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-3-methyl-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxamide
SMILESCN/C(C)=C\C(OC)=C(/C=O)CNC(=O)c1cc(Br)cc2c1C(C)CN2SC(C)C
InChIInChI=1S/C22H30BrN3O3S/c1-13(2)30-26-11-14(3)21-18(8-17(23)9-19(21)26)22(28)25-10-16(12-27)20(29-6)7-15(4)24-5/h7-9,12-14,24H,10-11H2,1-6H3,(H,25,28)/b15-7-,20-16+
InChIKeyKCFXUAOMXROAPA-IWFLXINRSA-N
MW496.47 g/mol
LogP4.38
Rot. Bonds9

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

6-bromo-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-3-methyl-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxamide (PubChem CID 142345652) has the molecular formula C22H30BrN3O3S and a molecular weight of 496.47 g/mol. Its IUPAC name is 6-bromo-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-3-methyl-1-propan-2-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-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxamide
PubChem CID142345652
Molecular FormulaC22H30BrN3O3S
Molecular Weight496.47 g/mol
Exact Mass495.12
IUPAC Name6-bromo-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-3-methyl-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxamide
SMILESCN/C(C)=C\C(OC)=C(/C=O)CNC(=O)c1cc(Br)cc2c1C(C)CN2SC(C)C
InChIInChI=1S/C22H30BrN3O3S/c1-13(2)30-26-11-14(3)21-18(8-17(23)9-19(21)26)22(28)25-10-16(12-27)20(29-6)7-15(4)24-5/h7-9,12-14,24H,10-11H2,1-6H3,(H,25,28)/b15-7-,20-16+
InChIKeyKCFXUAOMXROAPA-IWFLXINRSA-N
XLogP4.38
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.47
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-propan-2-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-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxamide (CID 142345652) is 6-bromo-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-3-methyl-1-propan-2-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-propan-2-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-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxamide is CN/C(C)=C\C(OC)=C(/C=O)CNC(=O)c1cc(Br)cc2c1C(C)CN2SC(C)C.
What is the InChIKey of 6-bromo-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-3-methyl-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxamide?
The InChIKey is KCFXUAOMXROAPA-IWFLXINRSA-N. The full InChI is InChI=1S/C22H30BrN3O3S/c1-13(2)30-26-11-14(3)21-18(8-17(23)9-19(21)26)22(28)25-10-16(12-27)20(29-6)7-15(4)24-5/h7-9,12-14,24H,10-11H2,1-6H3,(H,25,28)/b15-7-,20-16+.
What are the key properties of 6-bromo-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-3-methyl-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxamide?
6-bromo-N-[(2E,4Z)-2-formyl-3-methoxy-5-(methylamino)hexa-2,4-dienyl]-3-methyl-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxamide has a molecular weight of 496.47 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxamide is sourced from PubChem (CID 142345652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).