N-[3-[2-(1,2-benzoxazol-3-ylmethylamino)ethyl]-2-methyl-1H-indol-5-yl]thiophene-2-carboxamide

C24H22N4O2S — CID 54530545

IUPACN-[3-[2-(1,2-benzoxazol-3-ylmethylamino)ethyl]-2-methyl-1H-indol-5-yl]thiophene-2-carboxamide
SMILESCc1[nH]c2ccc(NC(=O)c3cccs3)cc2c1CCNCc1noc2ccccc12
InChIInChI=1S/C24H22N4O2S/c1-15-17(10-11-25-14-21-18-5-2-3-6-22(18)30-28-21)19-13-16(8-9-20(19)26-15)27-24(29)23-7-4-12-31-23/h2-9,12-13,25-26H,10-11,14H2,1H3,(H,27,29)
InChIKeyYWFHYGWPFWTAOJ-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.26
Rot. Bonds7

About N-[3-[2-(1,2-benzoxazol-3-ylmethylamino)ethyl]-2-methyl-1H-indol-5-yl]thiophene-2-carboxamide

N-[3-[2-(1,2-benzoxazol-3-ylmethylamino)ethyl]-2-methyl-1H-indol-5-yl]thiophene-2-carboxamide (PubChem CID 54530545) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[3-[2-(1,2-benzoxazol-3-ylmethylamino)ethyl]-2-methyl-1H-indol-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(1,2-benzoxazol-3-ylmethylamino)ethyl]-2-methyl-1H-indol-5-yl]thiophene-2-carboxamide
PubChem CID54530545
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC NameN-[3-[2-(1,2-benzoxazol-3-ylmethylamino)ethyl]-2-methyl-1H-indol-5-yl]thiophene-2-carboxamide
SMILESCc1[nH]c2ccc(NC(=O)c3cccs3)cc2c1CCNCc1noc2ccccc12
InChIInChI=1S/C24H22N4O2S/c1-15-17(10-11-25-14-21-18-5-2-3-6-22(18)30-28-21)19-13-16(8-9-20(19)26-15)27-24(29)23-7-4-12-31-23/h2-9,12-13,25-26H,10-11,14H2,1H3,(H,27,29)
InChIKeyYWFHYGWPFWTAOJ-UHFFFAOYSA-N
XLogP5.26
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1,2-benzoxazol-3-ylmethylamino)ethyl]-2-methyl-1H-indol-5-yl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[2-(1,2-benzoxazol-3-ylmethylamino)ethyl]-2-methyl-1H-indol-5-yl]thiophene-2-carboxamide (CID 54530545) is N-[3-[2-(1,2-benzoxazol-3-ylmethylamino)ethyl]-2-methyl-1H-indol-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[2-(1,2-benzoxazol-3-ylmethylamino)ethyl]-2-methyl-1H-indol-5-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[2-(1,2-benzoxazol-3-ylmethylamino)ethyl]-2-methyl-1H-indol-5-yl]thiophene-2-carboxamide is Cc1[nH]c2ccc(NC(=O)c3cccs3)cc2c1CCNCc1noc2ccccc12.
What is the InChIKey of N-[3-[2-(1,2-benzoxazol-3-ylmethylamino)ethyl]-2-methyl-1H-indol-5-yl]thiophene-2-carboxamide?
The InChIKey is YWFHYGWPFWTAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-15-17(10-11-25-14-21-18-5-2-3-6-22(18)30-28-21)19-13-16(8-9-20(19)26-15)27-24(29)23-7-4-12-31-23/h2-9,12-13,25-26H,10-11,14H2,1H3,(H,27,29).
What are the key properties of N-[3-[2-(1,2-benzoxazol-3-ylmethylamino)ethyl]-2-methyl-1H-indol-5-yl]thiophene-2-carboxamide?
N-[3-[2-(1,2-benzoxazol-3-ylmethylamino)ethyl]-2-methyl-1H-indol-5-yl]thiophene-2-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 5.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1,2-benzoxazol-3-ylmethylamino)ethyl]-2-methyl-1H-indol-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 54530545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).