[2-[[(4E,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]amino]-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone

C21H24N4O4 — CID 130311131

IUPAC[2-[[(4E,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]amino]-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESC/C=c1/c(Nc2ncc(C(=O)c3cc(OC)c(OC)c(OC)c3)[nH]2)c[nH]/c1=C/C
InChIInChI=1S/C21H24N4O4/c1-6-13-14(7-2)22-10-15(13)24-21-23-11-16(25-21)19(26)12-8-17(27-3)20(29-5)18(9-12)28-4/h6-11,22H,1-5H3,(H2,23,24,25)/b13-6+,14-7+
InChIKeyKDLGYLXPLBUQDM-AANLELRNSA-N
MW396.45 g/mol
LogP2.34
Rot. Bonds7

About [2-[[(4E,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]amino]-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone

[2-[[(4E,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]amino]-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 130311131) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is [2-[[(4E,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]amino]-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-[[(4E,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]amino]-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID130311131
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name[2-[[(4E,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]amino]-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESC/C=c1/c(Nc2ncc(C(=O)c3cc(OC)c(OC)c(OC)c3)[nH]2)c[nH]/c1=C/C
InChIInChI=1S/C21H24N4O4/c1-6-13-14(7-2)22-10-15(13)24-21-23-11-16(25-21)19(26)12-8-17(27-3)20(29-5)18(9-12)28-4/h6-11,22H,1-5H3,(H2,23,24,25)/b13-6+,14-7+
InChIKeyKDLGYLXPLBUQDM-AANLELRNSA-N
XLogP2.34
TPSA101.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[(4E,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]amino]-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [2-[[(4E,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]amino]-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 130311131) is [2-[[(4E,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]amino]-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [2-[[(4E,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]amino]-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [2-[[(4E,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]amino]-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone is C/C=c1/c(Nc2ncc(C(=O)c3cc(OC)c(OC)c(OC)c3)[nH]2)c[nH]/c1=C/C.
What is the InChIKey of [2-[[(4E,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]amino]-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is KDLGYLXPLBUQDM-AANLELRNSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-6-13-14(7-2)22-10-15(13)24-21-23-11-16(25-21)19(26)12-8-17(27-3)20(29-5)18(9-12)28-4/h6-11,22H,1-5H3,(H2,23,24,25)/b13-6+,14-7+.
What are the key properties of [2-[[(4E,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]amino]-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone?
[2-[[(4E,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]amino]-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 396.45 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(4E,5E)-4,5-di(ethylidene)-1H-pyrrol-3-yl]amino]-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 130311131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).