N-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]-2-pyrrol-1-ylbenzamide

C27H22N4O2 — CID 136765213

IUPACN-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]-2-pyrrol-1-ylbenzamide
SMILESO=C(N/N=C\c1c[nH]c2ccc(OCc3ccccc3)cc12)c1ccccc1-n1cccc1
InChIInChI=1S/C27H22N4O2/c32-27(23-10-4-5-11-26(23)31-14-6-7-15-31)30-29-18-21-17-28-25-13-12-22(16-24(21)25)33-19-20-8-2-1-3-9-20/h1-18,28H,19H2,(H,30,32)/b29-18-
InChIKeyPQJZQYZPXBTFTE-MIXAMLLLSA-N
MW434.50 g/mol
LogP5.30
Rot. Bonds7

About N-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]-2-pyrrol-1-ylbenzamide

N-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]-2-pyrrol-1-ylbenzamide (PubChem CID 136765213) has the molecular formula C27H22N4O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is N-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]-2-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]-2-pyrrol-1-ylbenzamide
PubChem CID136765213
Molecular FormulaC27H22N4O2
Molecular Weight434.50 g/mol
Exact Mass434.17
IUPAC NameN-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]-2-pyrrol-1-ylbenzamide
SMILESO=C(N/N=C\c1c[nH]c2ccc(OCc3ccccc3)cc12)c1ccccc1-n1cccc1
InChIInChI=1S/C27H22N4O2/c32-27(23-10-4-5-11-26(23)31-14-6-7-15-31)30-29-18-21-17-28-25-13-12-22(16-24(21)25)33-19-20-8-2-1-3-9-20/h1-18,28H,19H2,(H,30,32)/b29-18-
InChIKeyPQJZQYZPXBTFTE-MIXAMLLLSA-N
XLogP5.30
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 55.30
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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Related Compounds

4-chloro-N-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]benzamide
CID 137069607
3-iodo-N-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]benzamide
CID 137069759
3-bromo-N-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]benzamide
CID 137069666
N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-phenylmethoxybenzamide
CID 136865247
[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]thiourea
CID 136836360
3-hydroxy-N-[(E)-(6-phenylmethoxy-1H-indol-3-yl)methylideneamino]naphthalene-2-carboxamide
CID 135804216
4-methoxy-N-[(6-phenylmethoxy-1H-indol-3-yl)methylideneamino]thiophene-3-carboxamide
CID 135414083
N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
CID 19660274
3-fluoro-N-[(E)-(6-phenylmethoxy-1H-indol-3-yl)methylideneamino]benzamide
CID 135804227
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]acetamide
CID 135890922
2-benzyl-N-[(E)-(5-phenylmethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)methylideneamino]benzamide
CID 135804166
(E)-2-phenyl-3-(5-phenylmethoxy-1H-indol-3-yl)prop-2-enamide
CID 71769665

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]-2-pyrrol-1-ylbenzamide?
The IUPAC name of N-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]-2-pyrrol-1-ylbenzamide (CID 136765213) is N-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]-2-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]-2-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]-2-pyrrol-1-ylbenzamide is O=C(N/N=C\c1c[nH]c2ccc(OCc3ccccc3)cc12)c1ccccc1-n1cccc1.
What is the InChIKey of N-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]-2-pyrrol-1-ylbenzamide?
The InChIKey is PQJZQYZPXBTFTE-MIXAMLLLSA-N. The full InChI is InChI=1S/C27H22N4O2/c32-27(23-10-4-5-11-26(23)31-14-6-7-15-31)30-29-18-21-17-28-25-13-12-22(16-24(21)25)33-19-20-8-2-1-3-9-20/h1-18,28H,19H2,(H,30,32)/b29-18-.
What are the key properties of N-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]-2-pyrrol-1-ylbenzamide?
N-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]-2-pyrrol-1-ylbenzamide has a molecular weight of 434.50 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-phenylmethoxy-1H-indol-3-yl)methylideneamino]-2-pyrrol-1-ylbenzamide is sourced from PubChem (CID 136765213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).