N-(2-acetamidoethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide

C31H30FN5O3 — CID 155285030

IUPACN-(2-acetamidoethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide
SMILESCC(=O)NCCNC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C31H30FN5O3/c1-19(38)33-12-13-34-31(39)22-4-2-20(3-5-22)29-26-17-27-23(18-35-36-27)16-28(26)37(25-8-6-24(32)7-9-25)30(29)21-10-14-40-15-11-21/h2-9,16-18,21H,10-15H2,1H3,(H,33,38)(H,34,39)(H,35,36)
InChIKeyAQSKNGVBGOHSLZ-UHFFFAOYSA-N
MW539.61 g/mol
LogP5.07
Rot. Bonds7

About N-(2-acetamidoethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide

N-(2-acetamidoethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide (PubChem CID 155285030) has the molecular formula C31H30FN5O3 and a molecular weight of 539.61 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide
PubChem CID155285030
Molecular FormulaC31H30FN5O3
Molecular Weight539.61 g/mol
Exact Mass539.23
IUPAC NameN-(2-acetamidoethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide
SMILESCC(=O)NCCNC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C31H30FN5O3/c1-19(38)33-12-13-34-31(39)22-4-2-20(3-5-22)29-26-17-27-23(18-35-36-27)16-28(26)37(25-8-6-24(32)7-9-25)30(29)21-10-14-40-15-11-21/h2-9,16-18,21H,10-15H2,1H3,(H,33,38)(H,34,39)(H,35,36)
InChIKeyAQSKNGVBGOHSLZ-UHFFFAOYSA-N
XLogP5.07
TPSA101.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.61
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide?
The IUPAC name of N-(2-acetamidoethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide (CID 155285030) is N-(2-acetamidoethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide.
What is the SMILES notation for N-(2-acetamidoethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide?
The canonical SMILES for N-(2-acetamidoethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide is CC(=O)NCCNC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.
What is the InChIKey of N-(2-acetamidoethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide?
The InChIKey is AQSKNGVBGOHSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O3/c1-19(38)33-12-13-34-31(39)22-4-2-20(3-5-22)29-26-17-27-23(18-35-36-27)16-28(26)37(25-8-6-24(32)7-9-25)30(29)21-10-14-40-15-11-21/h2-9,16-18,21H,10-15H2,1H3,(H,33,38)(H,34,39)(H,35,36).
What are the key properties of N-(2-acetamidoethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide?
N-(2-acetamidoethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide has a molecular weight of 539.61 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide is sourced from PubChem (CID 155285030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).