N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanamide

C30H25FN4O2 — CID 18833261

IUPACN-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanamide
SMILESCCN1C(=O)c2cccc3c(NC(=O)CCCc4c(-c5ccccn5)[nH]c5ccc(F)cc45)ccc1c23
InChIInChI=1S/C30H25FN4O2/c1-2-35-26-15-14-23(20-8-5-9-21(28(20)26)30(35)37)33-27(36)11-6-7-19-22-17-18(31)12-13-24(22)34-29(19)25-10-3-4-16-32-25/h3-5,8-10,12-17,34H,2,6-7,11H2,1H3,(H,33,36)
InChIKeySKLCUXJXUPTEMQ-UHFFFAOYSA-N
MW492.55 g/mol
LogP6.46
Rot. Bonds7

About N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanamide

N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanamide (PubChem CID 18833261) has the molecular formula C30H25FN4O2 and a molecular weight of 492.55 g/mol. Its IUPAC name is N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanamide.

Molecular Properties

Compound NameN-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanamide
PubChem CID18833261
Molecular FormulaC30H25FN4O2
Molecular Weight492.55 g/mol
Exact Mass492.20
IUPAC NameN-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanamide
SMILESCCN1C(=O)c2cccc3c(NC(=O)CCCc4c(-c5ccccn5)[nH]c5ccc(F)cc45)ccc1c23
InChIInChI=1S/C30H25FN4O2/c1-2-35-26-15-14-23(20-8-5-9-21(28(20)26)30(35)37)33-27(36)11-6-7-19-22-17-18(31)12-13-24(22)34-29(19)25-10-3-4-16-32-25/h3-5,8-10,12-17,34H,2,6-7,11H2,1H3,(H,33,36)
InChIKeySKLCUXJXUPTEMQ-UHFFFAOYSA-N
XLogP6.46
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanamide?
The IUPAC name of N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanamide (CID 18833261) is N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanamide.
What is the SMILES notation for N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanamide?
The canonical SMILES for N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanamide is CCN1C(=O)c2cccc3c(NC(=O)CCCc4c(-c5ccccn5)[nH]c5ccc(F)cc45)ccc1c23.
What is the InChIKey of N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanamide?
The InChIKey is SKLCUXJXUPTEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN4O2/c1-2-35-26-15-14-23(20-8-5-9-21(28(20)26)30(35)37)33-27(36)11-6-7-19-22-17-18(31)12-13-24(22)34-29(19)25-10-3-4-16-32-25/h3-5,8-10,12-17,34H,2,6-7,11H2,1H3,(H,33,36).
What are the key properties of N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanamide?
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanamide has a molecular weight of 492.55 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-(5-fluoro-2-pyridin-2-yl-1H-indol-3-yl)butanamide is sourced from PubChem (CID 18833261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).