5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(3-methoxypropanoylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid

C31H33FN4O5 — CID 146350075

IUPAC5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(3-methoxypropanoylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCOCCC(=O)NCCn1ccc2c(-c3c(C(=O)O)[nH]c(-c4cc(F)cc5[nH]ccc45)c3C(C)C)cc(OC)cc21
InChIInChI=1S/C31H33FN4O5/c1-17(2)27-28(30(31(38)39)35-29(27)23-13-18(32)14-24-20(23)5-8-33-24)22-15-19(41-4)16-25-21(22)6-10-36(25)11-9-34-26(37)7-12-40-3/h5-6,8,10,13-17,33,35H,7,9,11-12H2,1-4H3,(H,34,37)(H,38,39)
InChIKeyQYNJLUYXYJEPRY-UHFFFAOYSA-N
MW560.63 g/mol
LogP5.91
Rot. Bonds11

About 5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(3-methoxypropanoylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid

5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(3-methoxypropanoylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 146350075) has the molecular formula C31H33FN4O5 and a molecular weight of 560.63 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(3-methoxypropanoylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(3-methoxypropanoylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID146350075
Molecular FormulaC31H33FN4O5
Molecular Weight560.63 g/mol
Exact Mass560.24
IUPAC Name5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(3-methoxypropanoylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCOCCC(=O)NCCn1ccc2c(-c3c(C(=O)O)[nH]c(-c4cc(F)cc5[nH]ccc45)c3C(C)C)cc(OC)cc21
InChIInChI=1S/C31H33FN4O5/c1-17(2)27-28(30(31(38)39)35-29(27)23-13-18(32)14-24-20(23)5-8-33-24)22-15-19(41-4)16-25-21(22)6-10-36(25)11-9-34-26(37)7-12-40-3/h5-6,8,10,13-17,33,35H,7,9,11-12H2,1-4H3,(H,34,37)(H,38,39)
InChIKeyQYNJLUYXYJEPRY-UHFFFAOYSA-N
XLogP5.91
TPSA121.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.63
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(3-methoxypropanoylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(3-methoxypropanoylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 146350075) is 5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(3-methoxypropanoylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(3-methoxypropanoylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(3-methoxypropanoylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is COCCC(=O)NCCn1ccc2c(-c3c(C(=O)O)[nH]c(-c4cc(F)cc5[nH]ccc45)c3C(C)C)cc(OC)cc21.
What is the InChIKey of 5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(3-methoxypropanoylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is QYNJLUYXYJEPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O5/c1-17(2)27-28(30(31(38)39)35-29(27)23-13-18(32)14-24-20(23)5-8-33-24)22-15-19(41-4)16-25-21(22)6-10-36(25)11-9-34-26(37)7-12-40-3/h5-6,8,10,13-17,33,35H,7,9,11-12H2,1-4H3,(H,34,37)(H,38,39).
What are the key properties of 5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(3-methoxypropanoylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(3-methoxypropanoylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 560.63 g/mol, XLogP of 5.91, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(3-methoxypropanoylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).