4-[4-[3-[4-[(7-chloro-1H-indol-3-yl)methyl]-2,5-dioxoimidazolidin-1-yl]propyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide

C28H25ClFN5O4 — CID 86268839

IUPAC4-[4-[3-[4-[(7-chloro-1H-indol-3-yl)methyl]-2,5-dioxoimidazolidin-1-yl]propyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(CCCN3C(=O)NC(Cc4c[nH]c5c(Cl)cccc45)C3=O)c(F)c2)ccn1
InChIInChI=1S/C28H25ClFN5O4/c1-31-26(36)23-14-19(9-10-32-23)39-18-8-7-16(22(30)13-18)4-3-11-35-27(37)24(34-28(35)38)12-17-15-33-25-20(17)5-2-6-21(25)29/h2,5-10,13-15,24,33H,3-4,11-12H2,1H3,(H,31,36)(H,34,38)
InChIKeyYIEHTAGFXMUULX-UHFFFAOYSA-N
MW549.99 g/mol
LogP4.60
Rot. Bonds9

About 4-[4-[3-[4-[(7-chloro-1H-indol-3-yl)methyl]-2,5-dioxoimidazolidin-1-yl]propyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide

4-[4-[3-[4-[(7-chloro-1H-indol-3-yl)methyl]-2,5-dioxoimidazolidin-1-yl]propyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 86268839) has the molecular formula C28H25ClFN5O4 and a molecular weight of 549.99 g/mol. Its IUPAC name is 4-[4-[3-[4-[(7-chloro-1H-indol-3-yl)methyl]-2,5-dioxoimidazolidin-1-yl]propyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[3-[4-[(7-chloro-1H-indol-3-yl)methyl]-2,5-dioxoimidazolidin-1-yl]propyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
PubChem CID86268839
Molecular FormulaC28H25ClFN5O4
Molecular Weight549.99 g/mol
Exact Mass549.16
IUPAC Name4-[4-[3-[4-[(7-chloro-1H-indol-3-yl)methyl]-2,5-dioxoimidazolidin-1-yl]propyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(CCCN3C(=O)NC(Cc4c[nH]c5c(Cl)cccc45)C3=O)c(F)c2)ccn1
InChIInChI=1S/C28H25ClFN5O4/c1-31-26(36)23-14-19(9-10-32-23)39-18-8-7-16(22(30)13-18)4-3-11-35-27(37)24(34-28(35)38)12-17-15-33-25-20(17)5-2-6-21(25)29/h2,5-10,13-15,24,33H,3-4,11-12H2,1H3,(H,31,36)(H,34,38)
InChIKeyYIEHTAGFXMUULX-UHFFFAOYSA-N
XLogP4.60
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.99
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-[(7-chloro-1H-indol-3-yl)methyl]-2,5-dioxoimidazolidin-1-yl]propyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[3-[4-[(7-chloro-1H-indol-3-yl)methyl]-2,5-dioxoimidazolidin-1-yl]propyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide (CID 86268839) is 4-[4-[3-[4-[(7-chloro-1H-indol-3-yl)methyl]-2,5-dioxoimidazolidin-1-yl]propyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[3-[4-[(7-chloro-1H-indol-3-yl)methyl]-2,5-dioxoimidazolidin-1-yl]propyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[3-[4-[(7-chloro-1H-indol-3-yl)methyl]-2,5-dioxoimidazolidin-1-yl]propyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(CCCN3C(=O)NC(Cc4c[nH]c5c(Cl)cccc45)C3=O)c(F)c2)ccn1.
What is the InChIKey of 4-[4-[3-[4-[(7-chloro-1H-indol-3-yl)methyl]-2,5-dioxoimidazolidin-1-yl]propyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is YIEHTAGFXMUULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN5O4/c1-31-26(36)23-14-19(9-10-32-23)39-18-8-7-16(22(30)13-18)4-3-11-35-27(37)24(34-28(35)38)12-17-15-33-25-20(17)5-2-6-21(25)29/h2,5-10,13-15,24,33H,3-4,11-12H2,1H3,(H,31,36)(H,34,38).
What are the key properties of 4-[4-[3-[4-[(7-chloro-1H-indol-3-yl)methyl]-2,5-dioxoimidazolidin-1-yl]propyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[3-[4-[(7-chloro-1H-indol-3-yl)methyl]-2,5-dioxoimidazolidin-1-yl]propyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 549.99 g/mol, XLogP of 4.60, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[4-[(7-chloro-1H-indol-3-yl)methyl]-2,5-dioxoimidazolidin-1-yl]propyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 86268839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).