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

C32H30FN5O4S — CID 146350433

IUPAC5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-[[2-(1,3-thiazol-4-yl)acetyl]amino]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)Cc3cscn3)c2c1
InChIInChI=1S/C32H30FN5O4S/c1-17(2)28-29(31(32(40)41)37-30(28)24-10-18(33)11-25-21(24)4-6-34-25)23-13-20(42-3)14-26-22(23)5-8-38(26)9-7-35-27(39)12-19-15-43-16-36-19/h4-6,8,10-11,13-17,34,37H,7,9,12H2,1-3H3,(H,35,39)(H,40,41)
InChIKeyZQDLRZJFHHWIQF-UHFFFAOYSA-N
MW599.69 g/mol
LogP6.57
Rot. Bonds10

About 5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-[[2-(1,3-thiazol-4-yl)acetyl]amino]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-[[2-(1,3-thiazol-4-yl)acetyl]amino]ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 146350433) has the molecular formula C32H30FN5O4S and a molecular weight of 599.69 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-[[2-(1,3-thiazol-4-yl)acetyl]amino]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-[[2-(1,3-thiazol-4-yl)acetyl]amino]ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID146350433
Molecular FormulaC32H30FN5O4S
Molecular Weight599.69 g/mol
Exact Mass599.20
IUPAC Name5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-[[2-(1,3-thiazol-4-yl)acetyl]amino]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)Cc3cscn3)c2c1
InChIInChI=1S/C32H30FN5O4S/c1-17(2)28-29(31(32(40)41)37-30(28)24-10-18(33)11-25-21(24)4-6-34-25)23-13-20(42-3)14-26-22(23)5-8-38(26)9-7-35-27(39)12-19-15-43-16-36-19/h4-6,8,10-11,13-17,34,37H,7,9,12H2,1-3H3,(H,35,39)(H,40,41)
InChIKeyZQDLRZJFHHWIQF-UHFFFAOYSA-N
XLogP6.57
TPSA125.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.69
LogP ≤ 56.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-[[2-(1,3-thiazol-4-yl)acetyl]amino]ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-[[2-(1,3-thiazol-4-yl)acetyl]amino]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-[[2-(1,3-thiazol-4-yl)acetyl]amino]ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 146350433) is 5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-[[2-(1,3-thiazol-4-yl)acetyl]amino]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-[[2-(1,3-thiazol-4-yl)acetyl]amino]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-[[2-(1,3-thiazol-4-yl)acetyl]amino]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)Cc3cscn3)c2c1.
What is the InChIKey of 5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-[[2-(1,3-thiazol-4-yl)acetyl]amino]ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is ZQDLRZJFHHWIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN5O4S/c1-17(2)28-29(31(32(40)41)37-30(28)24-10-18(33)11-25-21(24)4-6-34-25)23-13-20(42-3)14-26-22(23)5-8-38(26)9-7-35-27(39)12-19-15-43-16-36-19/h4-6,8,10-11,13-17,34,37H,7,9,12H2,1-3H3,(H,35,39)(H,40,41).
What are the key properties of 5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-[[2-(1,3-thiazol-4-yl)acetyl]amino]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-[[2-(1,3-thiazol-4-yl)acetyl]amino]ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 599.69 g/mol, XLogP of 6.57, 10 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-[[2-(1,3-thiazol-4-yl)acetyl]amino]ethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).