N-[(Z)-[6-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide

C26H21FN4O2 — CID 57401995

IUPACN-[(Z)-[6-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide
SMILESCOc1ccc(Cn2cc(/C=N\NC(=O)c3c[nH]c4ccccc34)c3ccc(F)cc32)cc1
InChIInChI=1S/C26H21FN4O2/c1-33-20-9-6-17(7-10-20)15-31-16-18(21-11-8-19(27)12-25(21)31)13-29-30-26(32)23-14-28-24-5-3-2-4-22(23)24/h2-14,16,28H,15H2,1H3,(H,30,32)/b29-13-
InChIKeyYHHIXZANBNHJPB-DBFSUHOCSA-N
MW440.48 g/mol
LogP5.08
Rot. Bonds6

About N-[(Z)-[6-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide

N-[(Z)-[6-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide (PubChem CID 57401995) has the molecular formula C26H21FN4O2 and a molecular weight of 440.48 g/mol. Its IUPAC name is N-[(Z)-[6-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[6-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide
PubChem CID57401995
Molecular FormulaC26H21FN4O2
Molecular Weight440.48 g/mol
Exact Mass440.16
IUPAC NameN-[(Z)-[6-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide
SMILESCOc1ccc(Cn2cc(/C=N\NC(=O)c3c[nH]c4ccccc34)c3ccc(F)cc32)cc1
InChIInChI=1S/C26H21FN4O2/c1-33-20-9-6-17(7-10-20)15-31-16-18(21-11-8-19(27)12-25(21)31)13-29-30-26(32)23-14-28-24-5-3-2-4-22(23)24/h2-14,16,28H,15H2,1H3,(H,30,32)/b29-13-
InChIKeyYHHIXZANBNHJPB-DBFSUHOCSA-N
XLogP5.08
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.48
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[(Z)-[6-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide?
The IUPAC name of N-[(Z)-[6-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide (CID 57401995) is N-[(Z)-[6-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide.
What is the SMILES notation for N-[(Z)-[6-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide?
The canonical SMILES for N-[(Z)-[6-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide is COc1ccc(Cn2cc(/C=N\NC(=O)c3c[nH]c4ccccc34)c3ccc(F)cc32)cc1.
What is the InChIKey of N-[(Z)-[6-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide?
The InChIKey is YHHIXZANBNHJPB-DBFSUHOCSA-N. The full InChI is InChI=1S/C26H21FN4O2/c1-33-20-9-6-17(7-10-20)15-31-16-18(21-11-8-19(27)12-25(21)31)13-29-30-26(32)23-14-28-24-5-3-2-4-22(23)24/h2-14,16,28H,15H2,1H3,(H,30,32)/b29-13-.
What are the key properties of N-[(Z)-[6-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide?
N-[(Z)-[6-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide has a molecular weight of 440.48 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[6-fluoro-1-[(4-methoxyphenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide is sourced from PubChem (CID 57401995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).