5-bromo-N-[(Z)-[5-methoxy-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide

C27H23BrN4O3 — CID 56834932

IUPAC5-bromo-N-[(Z)-[5-methoxy-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide
SMILESCOc1ccc(Cn2cc(/C=N\NC(=O)c3c[nH]c4ccc(Br)cc34)c3cc(OC)ccc32)cc1
InChIInChI=1S/C27H23BrN4O3/c1-34-20-6-3-17(4-7-20)15-32-16-18(22-12-21(35-2)8-10-26(22)32)13-30-31-27(33)24-14-29-25-9-5-19(28)11-23(24)25/h3-14,16,29H,15H2,1-2H3,(H,31,33)/b30-13-
InChIKeyYACARGXOGVCCPS-YNFMAFFXSA-N
MW531.41 g/mol
LogP5.71
Rot. Bonds7

About 5-bromo-N-[(Z)-[5-methoxy-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide

5-bromo-N-[(Z)-[5-methoxy-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide (PubChem CID 56834932) has the molecular formula C27H23BrN4O3 and a molecular weight of 531.41 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-[5-methoxy-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(Z)-[5-methoxy-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide
PubChem CID56834932
Molecular FormulaC27H23BrN4O3
Molecular Weight531.41 g/mol
Exact Mass530.10
IUPAC Name5-bromo-N-[(Z)-[5-methoxy-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide
SMILESCOc1ccc(Cn2cc(/C=N\NC(=O)c3c[nH]c4ccc(Br)cc34)c3cc(OC)ccc32)cc1
InChIInChI=1S/C27H23BrN4O3/c1-34-20-6-3-17(4-7-20)15-32-16-18(22-12-21(35-2)8-10-26(22)32)13-30-31-27(33)24-14-29-25-9-5-19(28)11-23(24)25/h3-14,16,29H,15H2,1-2H3,(H,31,33)/b30-13-
InChIKeyYACARGXOGVCCPS-YNFMAFFXSA-N
XLogP5.71
TPSA80.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.41
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(Z)-[5-methoxy-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide?
The IUPAC name of 5-bromo-N-[(Z)-[5-methoxy-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide (CID 56834932) is 5-bromo-N-[(Z)-[5-methoxy-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[(Z)-[5-methoxy-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide?
The canonical SMILES for 5-bromo-N-[(Z)-[5-methoxy-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide is COc1ccc(Cn2cc(/C=N\NC(=O)c3c[nH]c4ccc(Br)cc34)c3cc(OC)ccc32)cc1.
What is the InChIKey of 5-bromo-N-[(Z)-[5-methoxy-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide?
The InChIKey is YACARGXOGVCCPS-YNFMAFFXSA-N. The full InChI is InChI=1S/C27H23BrN4O3/c1-34-20-6-3-17(4-7-20)15-32-16-18(22-12-21(35-2)8-10-26(22)32)13-30-31-27(33)24-14-29-25-9-5-19(28)11-23(24)25/h3-14,16,29H,15H2,1-2H3,(H,31,33)/b30-13-.
What are the key properties of 5-bromo-N-[(Z)-[5-methoxy-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide?
5-bromo-N-[(Z)-[5-methoxy-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide has a molecular weight of 531.41 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(Z)-[5-methoxy-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide is sourced from PubChem (CID 56834932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).