3-[1-(2-amino-2-oxoethyl)-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid

C27H25FN4O4 — CID 146350432

IUPAC3-[1-(2-amino-2-oxoethyl)-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCOc1cc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c2ccn(CC(N)=O)c2c1
InChIInChI=1S/C27H25FN4O4/c1-13(2)23-24(18-10-15(36-3)11-21-17(18)5-7-32(21)12-22(29)33)26(27(34)35)31-25(23)19-8-14(28)9-20-16(19)4-6-30-20/h4-11,13,30-31H,12H2,1-3H3,(H2,29,33)(H,34,35)
InChIKeySNXLNTNMUAVDOS-UHFFFAOYSA-N
MW488.52 g/mol
LogP5.24
Rot. Bonds7

About 3-[1-(2-amino-2-oxoethyl)-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid

3-[1-(2-amino-2-oxoethyl)-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 146350432) has the molecular formula C27H25FN4O4 and a molecular weight of 488.52 g/mol. Its IUPAC name is 3-[1-(2-amino-2-oxoethyl)-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-(2-amino-2-oxoethyl)-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID146350432
Molecular FormulaC27H25FN4O4
Molecular Weight488.52 g/mol
Exact Mass488.19
IUPAC Name3-[1-(2-amino-2-oxoethyl)-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCOc1cc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c2ccn(CC(N)=O)c2c1
InChIInChI=1S/C27H25FN4O4/c1-13(2)23-24(18-10-15(36-3)11-21-17(18)5-7-32(21)12-22(29)33)26(27(34)35)31-25(23)19-8-14(28)9-20-16(19)4-6-30-20/h4-11,13,30-31H,12H2,1-3H3,(H2,29,33)(H,34,35)
InChIKeySNXLNTNMUAVDOS-UHFFFAOYSA-N
XLogP5.24
TPSA126.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.52
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-amino-2-oxoethyl)-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-[1-(2-amino-2-oxoethyl)-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 146350432) is 3-[1-(2-amino-2-oxoethyl)-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-[1-(2-amino-2-oxoethyl)-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-[1-(2-amino-2-oxoethyl)-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is COc1cc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c2ccn(CC(N)=O)c2c1.
What is the InChIKey of 3-[1-(2-amino-2-oxoethyl)-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is SNXLNTNMUAVDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O4/c1-13(2)23-24(18-10-15(36-3)11-21-17(18)5-7-32(21)12-22(29)33)26(27(34)35)31-25(23)19-8-14(28)9-20-16(19)4-6-30-20/h4-11,13,30-31H,12H2,1-3H3,(H2,29,33)(H,34,35).
What are the key properties of 3-[1-(2-amino-2-oxoethyl)-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
3-[1-(2-amino-2-oxoethyl)-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 488.52 g/mol, XLogP of 5.24, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-amino-2-oxoethyl)-6-methoxyindol-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).