3-(3-aminopropyl)-5-[[4-[1-(1H-indol-3-yl)propan-2-ylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid

C28H28N6O4S — CID 87231878

IUPAC3-(3-aminopropyl)-5-[[4-[1-(1H-indol-3-yl)propan-2-ylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
SMILESCC(Cc1c[nH]c2ccccc12)NC(=O)c1csc(NC(=O)c2ccc3[nH]c(C(=O)O)c(CCCN)c3c2)n1
InChIInChI=1S/C28H28N6O4S/c1-15(11-17-13-30-21-7-3-2-5-18(17)21)31-26(36)23-14-39-28(33-23)34-25(35)16-8-9-22-20(12-16)19(6-4-10-29)24(32-22)27(37)38/h2-3,5,7-9,12-15,30,32H,4,6,10-11,29H2,1H3,(H,31,36)(H,37,38)(H,33,34,35)
InChIKeyIOIPLLRUQNQYII-UHFFFAOYSA-N
MW544.64 g/mol
LogP4.31
Rot. Bonds10

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

3-(3-aminopropyl)-5-[[4-[1-(1H-indol-3-yl)propan-2-ylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (PubChem CID 87231878) has the molecular formula C28H28N6O4S and a molecular weight of 544.64 g/mol. Its IUPAC name is 3-(3-aminopropyl)-5-[[4-[1-(1H-indol-3-yl)propan-2-ylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-aminopropyl)-5-[[4-[1-(1H-indol-3-yl)propan-2-ylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
PubChem CID87231878
Molecular FormulaC28H28N6O4S
Molecular Weight544.64 g/mol
Exact Mass544.19
IUPAC Name3-(3-aminopropyl)-5-[[4-[1-(1H-indol-3-yl)propan-2-ylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
SMILESCC(Cc1c[nH]c2ccccc12)NC(=O)c1csc(NC(=O)c2ccc3[nH]c(C(=O)O)c(CCCN)c3c2)n1
InChIInChI=1S/C28H28N6O4S/c1-15(11-17-13-30-21-7-3-2-5-18(17)21)31-26(36)23-14-39-28(33-23)34-25(35)16-8-9-22-20(12-16)19(6-4-10-29)24(32-22)27(37)38/h2-3,5,7-9,12-15,30,32H,4,6,10-11,29H2,1H3,(H,31,36)(H,37,38)(H,33,34,35)
InChIKeyIOIPLLRUQNQYII-UHFFFAOYSA-N
XLogP4.31
TPSA165.99 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.64
LogP ≤ 54.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-5-[[4-[1-(1H-indol-3-yl)propan-2-ylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(3-aminopropyl)-5-[[4-[1-(1H-indol-3-yl)propan-2-ylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (CID 87231878) is 3-(3-aminopropyl)-5-[[4-[1-(1H-indol-3-yl)propan-2-ylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(3-aminopropyl)-5-[[4-[1-(1H-indol-3-yl)propan-2-ylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(3-aminopropyl)-5-[[4-[1-(1H-indol-3-yl)propan-2-ylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is CC(Cc1c[nH]c2ccccc12)NC(=O)c1csc(NC(=O)c2ccc3[nH]c(C(=O)O)c(CCCN)c3c2)n1.
What is the InChIKey of 3-(3-aminopropyl)-5-[[4-[1-(1H-indol-3-yl)propan-2-ylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The InChIKey is IOIPLLRUQNQYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O4S/c1-15(11-17-13-30-21-7-3-2-5-18(17)21)31-26(36)23-14-39-28(33-23)34-25(35)16-8-9-22-20(12-16)19(6-4-10-29)24(32-22)27(37)38/h2-3,5,7-9,12-15,30,32H,4,6,10-11,29H2,1H3,(H,31,36)(H,37,38)(H,33,34,35).
What are the key properties of 3-(3-aminopropyl)-5-[[4-[1-(1H-indol-3-yl)propan-2-ylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
3-(3-aminopropyl)-5-[[4-[1-(1H-indol-3-yl)propan-2-ylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid has a molecular weight of 544.64 g/mol, XLogP of 4.31, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-5-[[4-[1-(1H-indol-3-yl)propan-2-ylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 87231878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).