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

C31H28FN5O4S — CID 146315759

IUPAC5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]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(CCNC(=O)c3nccs3)c2c1
InChIInChI=1S/C31H28FN5O4S/c1-16(2)25-26(28(31(39)40)36-27(25)22-12-17(32)13-23-19(22)4-6-33-23)21-14-18(41-3)15-24-20(21)5-9-37(24)10-7-34-29(38)30-35-8-11-42-30/h4-6,8-9,11-16,33,36H,7,10H2,1-3H3,(H,34,38)(H,39,40)
InChIKeyXYNXLXNYZFIXMA-UHFFFAOYSA-N
MW585.66 g/mol
LogP6.64
Rot. Bonds9

About 5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)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-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 146315759) has the molecular formula C31H28FN5O4S and a molecular weight of 585.66 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)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-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID146315759
Molecular FormulaC31H28FN5O4S
Molecular Weight585.66 g/mol
Exact Mass585.18
IUPAC Name5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]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(CCNC(=O)c3nccs3)c2c1
InChIInChI=1S/C31H28FN5O4S/c1-16(2)25-26(28(31(39)40)36-27(25)22-12-17(32)13-23-19(22)4-6-33-23)21-14-18(41-3)15-24-20(21)5-9-37(24)10-7-34-29(38)30-35-8-11-42-30/h4-6,8-9,11-16,33,36H,7,10H2,1-3H3,(H,34,38)(H,39,40)
InChIKeyXYNXLXNYZFIXMA-UHFFFAOYSA-N
XLogP6.64
TPSA125.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.66
LogP ≤ 56.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(1,3-thiazole-2-carbonylamino)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-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 146315759) is 5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)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-(1,3-thiazole-2-carbonylamino)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-(1,3-thiazole-2-carbonylamino)ethyl]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(CCNC(=O)c3nccs3)c2c1.
What is the InChIKey of 5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is XYNXLXNYZFIXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O4S/c1-16(2)25-26(28(31(39)40)36-27(25)22-12-17(32)13-23-19(22)4-6-33-23)21-14-18(41-3)15-24-20(21)5-9-37(24)10-7-34-29(38)30-35-8-11-42-30/h4-6,8-9,11-16,33,36H,7,10H2,1-3H3,(H,34,38)(H,39,40).
What are the key properties of 5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)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-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 585.66 g/mol, XLogP of 6.64, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-(1,3-thiazole-2-carbonylamino)ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146315759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).