3-(3-aminopropyl)-5-[[4-[fluoro-(4-fluorophenyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid

C23H19F2N5O4S — CID 87231594

IUPAC3-(3-aminopropyl)-5-[[4-[fluoro-(4-fluorophenyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
SMILESNCCCc1c(C(=O)O)[nH]c2ccc(C(=O)Nc3nc(C(=O)N(F)c4ccc(F)cc4)cs3)cc12
InChIInChI=1S/C23H19F2N5O4S/c24-13-4-6-14(7-5-13)30(25)21(32)18-11-35-23(28-18)29-20(31)12-3-8-17-16(10-12)15(2-1-9-26)19(27-17)22(33)34/h3-8,10-11,27H,1-2,9,26H2,(H,33,34)(H,28,29,31)
InChIKeyJNLANBBSRRJYHO-UHFFFAOYSA-N
MW499.50 g/mol
LogP4.14
Rot. Bonds8

About 3-(3-aminopropyl)-5-[[4-[fluoro-(4-fluorophenyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid

3-(3-aminopropyl)-5-[[4-[fluoro-(4-fluorophenyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (PubChem CID 87231594) has the molecular formula C23H19F2N5O4S and a molecular weight of 499.50 g/mol. Its IUPAC name is 3-(3-aminopropyl)-5-[[4-[fluoro-(4-fluorophenyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-aminopropyl)-5-[[4-[fluoro-(4-fluorophenyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
PubChem CID87231594
Molecular FormulaC23H19F2N5O4S
Molecular Weight499.50 g/mol
Exact Mass499.11
IUPAC Name3-(3-aminopropyl)-5-[[4-[fluoro-(4-fluorophenyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
SMILESNCCCc1c(C(=O)O)[nH]c2ccc(C(=O)Nc3nc(C(=O)N(F)c4ccc(F)cc4)cs3)cc12
InChIInChI=1S/C23H19F2N5O4S/c24-13-4-6-14(7-5-13)30(25)21(32)18-11-35-23(28-18)29-20(31)12-3-8-17-16(10-12)15(2-1-9-26)19(27-17)22(33)34/h3-8,10-11,27H,1-2,9,26H2,(H,33,34)(H,28,29,31)
InChIKeyJNLANBBSRRJYHO-UHFFFAOYSA-N
XLogP4.14
TPSA141.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-5-[[4-[fluoro-(4-fluorophenyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(3-aminopropyl)-5-[[4-[fluoro-(4-fluorophenyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (CID 87231594) is 3-(3-aminopropyl)-5-[[4-[fluoro-(4-fluorophenyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(3-aminopropyl)-5-[[4-[fluoro-(4-fluorophenyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(3-aminopropyl)-5-[[4-[fluoro-(4-fluorophenyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is NCCCc1c(C(=O)O)[nH]c2ccc(C(=O)Nc3nc(C(=O)N(F)c4ccc(F)cc4)cs3)cc12.
What is the InChIKey of 3-(3-aminopropyl)-5-[[4-[fluoro-(4-fluorophenyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The InChIKey is JNLANBBSRRJYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O4S/c24-13-4-6-14(7-5-13)30(25)21(32)18-11-35-23(28-18)29-20(31)12-3-8-17-16(10-12)15(2-1-9-26)19(27-17)22(33)34/h3-8,10-11,27H,1-2,9,26H2,(H,33,34)(H,28,29,31).
What are the key properties of 3-(3-aminopropyl)-5-[[4-[fluoro-(4-fluorophenyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
3-(3-aminopropyl)-5-[[4-[fluoro-(4-fluorophenyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid has a molecular weight of 499.50 g/mol, XLogP of 4.14, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-5-[[4-[fluoro-(4-fluorophenyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 87231594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).