1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-(4-methyl-2-methylidenepent-3-enyl)indole-3-carboxamide

C32H38N4O2S — CID 58968536

IUPAC1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-(4-methyl-2-methylidenepent-3-enyl)indole-3-carboxamide
SMILESC=C(C=C(C)C)CNC(=O)c1cn(CCCN2CCC(c3nc4ccccc4s3)CC2)c2c(OC)cccc12
InChIInChI=1S/C32H38N4O2S/c1-22(2)19-23(3)20-33-31(37)26-21-36(30-25(26)9-7-11-28(30)38-4)16-8-15-35-17-13-24(14-18-35)32-34-27-10-5-6-12-29(27)39-32/h5-7,9-12,19,21,24H,3,8,13-18,20H2,1-2,4H3,(H,33,37)
InChIKeyRYEWDUJKULHAPU-UHFFFAOYSA-N
MW542.75 g/mol
LogP6.78
Rot. Bonds10

About 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-(4-methyl-2-methylidenepent-3-enyl)indole-3-carboxamide

1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-(4-methyl-2-methylidenepent-3-enyl)indole-3-carboxamide (PubChem CID 58968536) has the molecular formula C32H38N4O2S and a molecular weight of 542.75 g/mol. Its IUPAC name is 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-(4-methyl-2-methylidenepent-3-enyl)indole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-(4-methyl-2-methylidenepent-3-enyl)indole-3-carboxamide
PubChem CID58968536
Molecular FormulaC32H38N4O2S
Molecular Weight542.75 g/mol
Exact Mass542.27
IUPAC Name1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-(4-methyl-2-methylidenepent-3-enyl)indole-3-carboxamide
SMILESC=C(C=C(C)C)CNC(=O)c1cn(CCCN2CCC(c3nc4ccccc4s3)CC2)c2c(OC)cccc12
InChIInChI=1S/C32H38N4O2S/c1-22(2)19-23(3)20-33-31(37)26-21-36(30-25(26)9-7-11-28(30)38-4)16-8-15-35-17-13-24(14-18-35)32-34-27-10-5-6-12-29(27)39-32/h5-7,9-12,19,21,24H,3,8,13-18,20H2,1-2,4H3,(H,33,37)
InChIKeyRYEWDUJKULHAPU-UHFFFAOYSA-N
XLogP6.78
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.75
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-(4-methyl-2-methylidenepent-3-enyl)indole-3-carboxamide?
The IUPAC name of 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-(4-methyl-2-methylidenepent-3-enyl)indole-3-carboxamide (CID 58968536) is 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-(4-methyl-2-methylidenepent-3-enyl)indole-3-carboxamide.
What is the SMILES notation for 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-(4-methyl-2-methylidenepent-3-enyl)indole-3-carboxamide?
The canonical SMILES for 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-(4-methyl-2-methylidenepent-3-enyl)indole-3-carboxamide is C=C(C=C(C)C)CNC(=O)c1cn(CCCN2CCC(c3nc4ccccc4s3)CC2)c2c(OC)cccc12.
What is the InChIKey of 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-(4-methyl-2-methylidenepent-3-enyl)indole-3-carboxamide?
The InChIKey is RYEWDUJKULHAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O2S/c1-22(2)19-23(3)20-33-31(37)26-21-36(30-25(26)9-7-11-28(30)38-4)16-8-15-35-17-13-24(14-18-35)32-34-27-10-5-6-12-29(27)39-32/h5-7,9-12,19,21,24H,3,8,13-18,20H2,1-2,4H3,(H,33,37).
What are the key properties of 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-(4-methyl-2-methylidenepent-3-enyl)indole-3-carboxamide?
1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-(4-methyl-2-methylidenepent-3-enyl)indole-3-carboxamide has a molecular weight of 542.75 g/mol, XLogP of 6.78, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-methoxy-N-(4-methyl-2-methylidenepent-3-enyl)indole-3-carboxamide is sourced from PubChem (CID 58968536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).