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

C23H23N7O4S — CID 87231868

IUPAC3-(3-aminopropyl)-5-[[4-[(5-methylpyrazin-2-yl)methylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
SMILESCc1cnc(CNC(=O)c2csc(NC(=O)c3ccc4[nH]c(C(=O)O)c(CCCN)c4c3)n2)cn1
InChIInChI=1S/C23H23N7O4S/c1-12-8-26-14(9-25-12)10-27-21(32)18-11-35-23(29-18)30-20(31)13-4-5-17-16(7-13)15(3-2-6-24)19(28-17)22(33)34/h4-5,7-9,11,28H,2-3,6,10,24H2,1H3,(H,27,32)(H,33,34)(H,29,30,31)
InChIKeyMDTHUHFQFASMRV-UHFFFAOYSA-N
MW493.55 g/mol
LogP2.49
Rot. Bonds9

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

3-(3-aminopropyl)-5-[[4-[(5-methylpyrazin-2-yl)methylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (PubChem CID 87231868) has the molecular formula C23H23N7O4S and a molecular weight of 493.55 g/mol. Its IUPAC name is 3-(3-aminopropyl)-5-[[4-[(5-methylpyrazin-2-yl)methylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-aminopropyl)-5-[[4-[(5-methylpyrazin-2-yl)methylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
PubChem CID87231868
Molecular FormulaC23H23N7O4S
Molecular Weight493.55 g/mol
Exact Mass493.15
IUPAC Name3-(3-aminopropyl)-5-[[4-[(5-methylpyrazin-2-yl)methylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
SMILESCc1cnc(CNC(=O)c2csc(NC(=O)c3ccc4[nH]c(C(=O)O)c(CCCN)c4c3)n2)cn1
InChIInChI=1S/C23H23N7O4S/c1-12-8-26-14(9-25-12)10-27-21(32)18-11-35-23(29-18)30-20(31)13-4-5-17-16(7-13)15(3-2-6-24)19(28-17)22(33)34/h4-5,7-9,11,28H,2-3,6,10,24H2,1H3,(H,27,32)(H,33,34)(H,29,30,31)
InChIKeyMDTHUHFQFASMRV-UHFFFAOYSA-N
XLogP2.49
TPSA175.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 52.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-[(5-methylpyrazin-2-yl)methylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(3-aminopropyl)-5-[[4-[(5-methylpyrazin-2-yl)methylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (CID 87231868) is 3-(3-aminopropyl)-5-[[4-[(5-methylpyrazin-2-yl)methylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(3-aminopropyl)-5-[[4-[(5-methylpyrazin-2-yl)methylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(3-aminopropyl)-5-[[4-[(5-methylpyrazin-2-yl)methylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is Cc1cnc(CNC(=O)c2csc(NC(=O)c3ccc4[nH]c(C(=O)O)c(CCCN)c4c3)n2)cn1.
What is the InChIKey of 3-(3-aminopropyl)-5-[[4-[(5-methylpyrazin-2-yl)methylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The InChIKey is MDTHUHFQFASMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O4S/c1-12-8-26-14(9-25-12)10-27-21(32)18-11-35-23(29-18)30-20(31)13-4-5-17-16(7-13)15(3-2-6-24)19(28-17)22(33)34/h4-5,7-9,11,28H,2-3,6,10,24H2,1H3,(H,27,32)(H,33,34)(H,29,30,31).
What are the key properties of 3-(3-aminopropyl)-5-[[4-[(5-methylpyrazin-2-yl)methylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
3-(3-aminopropyl)-5-[[4-[(5-methylpyrazin-2-yl)methylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid has a molecular weight of 493.55 g/mol, XLogP of 2.49, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-5-[[4-[(5-methylpyrazin-2-yl)methylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 87231868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).