5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-[(4-methyl-2,3-dihydro-1,3-thiazol-2-yl)methylamino]-2-oxoethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid

C32H32FN5O4S — CID 164754209

IUPAC5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-[(4-methyl-2,3-dihydro-1,3-thiazol-2-yl)methylamino]-2-oxoethyl]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(=O)NCC3NC(C)=CS3)c2c1
InChIInChI=1S/C32H32FN5O4S/c1-16(2)28-29(31(32(40)41)37-30(28)23-9-18(33)10-24-20(23)5-7-34-24)22-11-19(42-4)12-25-21(22)6-8-38(25)14-26(39)35-13-27-36-17(3)15-43-27/h5-12,15-16,27,34,36-37H,13-14H2,1-4H3,(H,35,39)(H,40,41)
InChIKeyXQJSNPOSQCBETC-UHFFFAOYSA-N
MW601.70 g/mol
LogP6.39
Rot. Bonds9

About 5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-[(4-methyl-2,3-dihydro-1,3-thiazol-2-yl)methylamino]-2-oxoethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid

5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-[(4-methyl-2,3-dihydro-1,3-thiazol-2-yl)methylamino]-2-oxoethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 164754209) has the molecular formula C32H32FN5O4S and a molecular weight of 601.70 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-[(4-methyl-2,3-dihydro-1,3-thiazol-2-yl)methylamino]-2-oxoethyl]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-[(4-methyl-2,3-dihydro-1,3-thiazol-2-yl)methylamino]-2-oxoethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID164754209
Molecular FormulaC32H32FN5O4S
Molecular Weight601.70 g/mol
Exact Mass601.22
IUPAC Name5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-[(4-methyl-2,3-dihydro-1,3-thiazol-2-yl)methylamino]-2-oxoethyl]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(=O)NCC3NC(C)=CS3)c2c1
InChIInChI=1S/C32H32FN5O4S/c1-16(2)28-29(31(32(40)41)37-30(28)23-9-18(33)10-24-20(23)5-7-34-24)22-11-19(42-4)12-25-21(22)6-8-38(25)14-26(39)35-13-27-36-17(3)15-43-27/h5-12,15-16,27,34,36-37H,13-14H2,1-4H3,(H,35,39)(H,40,41)
InChIKeyXQJSNPOSQCBETC-UHFFFAOYSA-N
XLogP6.39
TPSA124.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.70
LogP ≤ 56.39
H-Bond Donors ≤ 55
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-[(4-methyl-2,3-dihydro-1,3-thiazol-2-yl)methylamino]-2-oxoethyl]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-[(4-methyl-2,3-dihydro-1,3-thiazol-2-yl)methylamino]-2-oxoethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 164754209) is 5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-[(4-methyl-2,3-dihydro-1,3-thiazol-2-yl)methylamino]-2-oxoethyl]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-[(4-methyl-2,3-dihydro-1,3-thiazol-2-yl)methylamino]-2-oxoethyl]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-[(4-methyl-2,3-dihydro-1,3-thiazol-2-yl)methylamino]-2-oxoethyl]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(=O)NCC3NC(C)=CS3)c2c1.
What is the InChIKey of 5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-[(4-methyl-2,3-dihydro-1,3-thiazol-2-yl)methylamino]-2-oxoethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is XQJSNPOSQCBETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O4S/c1-16(2)28-29(31(32(40)41)37-30(28)23-9-18(33)10-24-20(23)5-7-34-24)22-11-19(42-4)12-25-21(22)6-8-38(25)14-26(39)35-13-27-36-17(3)15-43-27/h5-12,15-16,27,34,36-37H,13-14H2,1-4H3,(H,35,39)(H,40,41).
What are the key properties of 5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-[(4-methyl-2,3-dihydro-1,3-thiazol-2-yl)methylamino]-2-oxoethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
5-(6-fluoro-1H-indol-4-yl)-3-[6-methoxy-1-[2-[(4-methyl-2,3-dihydro-1,3-thiazol-2-yl)methylamino]-2-oxoethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 601.70 g/mol, XLogP of 6.39, 9 rotatable bonds, 5 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-[(4-methyl-2,3-dihydro-1,3-thiazol-2-yl)methylamino]-2-oxoethyl]indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 164754209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).