propan-2-yl 2-[4-[3-(3-fluoro-5-nitrophenyl)propanoyl]-5-propan-2-yl-1-(pyridin-3-ylmethyl)pyrrol-2-yl]acetate

C27H30FN3O5 — CID 58248474

IUPACpropan-2-yl 2-[4-[3-(3-fluoro-5-nitrophenyl)propanoyl]-5-propan-2-yl-1-(pyridin-3-ylmethyl)pyrrol-2-yl]acetate
SMILESCC(C)OC(=O)Cc1cc(C(=O)CCc2cc(F)cc([N+](=O)[O-])c2)c(C(C)C)n1Cc1cccnc1
InChIInChI=1S/C27H30FN3O5/c1-17(2)27-24(25(32)8-7-19-10-21(28)12-23(11-19)31(34)35)13-22(14-26(33)36-18(3)4)30(27)16-20-6-5-9-29-15-20/h5-6,9-13,15,17-18H,7-8,14,16H2,1-4H3
InChIKeyXOSSVZLIPDQPJW-UHFFFAOYSA-N
MW495.55 g/mol
LogP5.41
Rot. Bonds11

About propan-2-yl 2-[4-[3-(3-fluoro-5-nitrophenyl)propanoyl]-5-propan-2-yl-1-(pyridin-3-ylmethyl)pyrrol-2-yl]acetate

propan-2-yl 2-[4-[3-(3-fluoro-5-nitrophenyl)propanoyl]-5-propan-2-yl-1-(pyridin-3-ylmethyl)pyrrol-2-yl]acetate (PubChem CID 58248474) has the molecular formula C27H30FN3O5 and a molecular weight of 495.55 g/mol. Its IUPAC name is propan-2-yl 2-[4-[3-(3-fluoro-5-nitrophenyl)propanoyl]-5-propan-2-yl-1-(pyridin-3-ylmethyl)pyrrol-2-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[3-(3-fluoro-5-nitrophenyl)propanoyl]-5-propan-2-yl-1-(pyridin-3-ylmethyl)pyrrol-2-yl]acetate
PubChem CID58248474
Molecular FormulaC27H30FN3O5
Molecular Weight495.55 g/mol
Exact Mass495.22
IUPAC Namepropan-2-yl 2-[4-[3-(3-fluoro-5-nitrophenyl)propanoyl]-5-propan-2-yl-1-(pyridin-3-ylmethyl)pyrrol-2-yl]acetate
SMILESCC(C)OC(=O)Cc1cc(C(=O)CCc2cc(F)cc([N+](=O)[O-])c2)c(C(C)C)n1Cc1cccnc1
InChIInChI=1S/C27H30FN3O5/c1-17(2)27-24(25(32)8-7-19-10-21(28)12-23(11-19)31(34)35)13-22(14-26(33)36-18(3)4)30(27)16-20-6-5-9-29-15-20/h5-6,9-13,15,17-18H,7-8,14,16H2,1-4H3
InChIKeyXOSSVZLIPDQPJW-UHFFFAOYSA-N
XLogP5.41
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[3-(3-fluoro-5-nitrophenyl)propanoyl]-5-propan-2-yl-1-(pyridin-3-ylmethyl)pyrrol-2-yl]acetate?
The IUPAC name of propan-2-yl 2-[4-[3-(3-fluoro-5-nitrophenyl)propanoyl]-5-propan-2-yl-1-(pyridin-3-ylmethyl)pyrrol-2-yl]acetate (CID 58248474) is propan-2-yl 2-[4-[3-(3-fluoro-5-nitrophenyl)propanoyl]-5-propan-2-yl-1-(pyridin-3-ylmethyl)pyrrol-2-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[4-[3-(3-fluoro-5-nitrophenyl)propanoyl]-5-propan-2-yl-1-(pyridin-3-ylmethyl)pyrrol-2-yl]acetate?
The canonical SMILES for propan-2-yl 2-[4-[3-(3-fluoro-5-nitrophenyl)propanoyl]-5-propan-2-yl-1-(pyridin-3-ylmethyl)pyrrol-2-yl]acetate is CC(C)OC(=O)Cc1cc(C(=O)CCc2cc(F)cc([N+](=O)[O-])c2)c(C(C)C)n1Cc1cccnc1.
What is the InChIKey of propan-2-yl 2-[4-[3-(3-fluoro-5-nitrophenyl)propanoyl]-5-propan-2-yl-1-(pyridin-3-ylmethyl)pyrrol-2-yl]acetate?
The InChIKey is XOSSVZLIPDQPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O5/c1-17(2)27-24(25(32)8-7-19-10-21(28)12-23(11-19)31(34)35)13-22(14-26(33)36-18(3)4)30(27)16-20-6-5-9-29-15-20/h5-6,9-13,15,17-18H,7-8,14,16H2,1-4H3.
What are the key properties of propan-2-yl 2-[4-[3-(3-fluoro-5-nitrophenyl)propanoyl]-5-propan-2-yl-1-(pyridin-3-ylmethyl)pyrrol-2-yl]acetate?
propan-2-yl 2-[4-[3-(3-fluoro-5-nitrophenyl)propanoyl]-5-propan-2-yl-1-(pyridin-3-ylmethyl)pyrrol-2-yl]acetate has a molecular weight of 495.55 g/mol, XLogP of 5.41, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[3-(3-fluoro-5-nitrophenyl)propanoyl]-5-propan-2-yl-1-(pyridin-3-ylmethyl)pyrrol-2-yl]acetate is sourced from PubChem (CID 58248474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).