1-[(5-chlorothiophen-2-yl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxamide

C21H23ClN2O2S — CID 22627450

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxamide
SMILESCCCc1c(C(=O)C(C)C)c2ccc(C(N)=O)cc2n1Cc1ccc(Cl)s1
InChIInChI=1S/C21H23ClN2O2S/c1-4-5-16-19(20(25)12(2)3)15-8-6-13(21(23)26)10-17(15)24(16)11-14-7-9-18(22)27-14/h6-10,12H,4-5,11H2,1-3H3,(H2,23,26)
InChIKeyOIGRZFLYMCSGIY-UHFFFAOYSA-N
MW402.95 g/mol
LogP5.29
Rot. Bonds7

About 1-[(5-chlorothiophen-2-yl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxamide

1-[(5-chlorothiophen-2-yl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxamide (PubChem CID 22627450) has the molecular formula C21H23ClN2O2S and a molecular weight of 402.95 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxamide.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxamide
PubChem CID22627450
Molecular FormulaC21H23ClN2O2S
Molecular Weight402.95 g/mol
Exact Mass402.12
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxamide
SMILESCCCc1c(C(=O)C(C)C)c2ccc(C(N)=O)cc2n1Cc1ccc(Cl)s1
InChIInChI=1S/C21H23ClN2O2S/c1-4-5-16-19(20(25)12(2)3)15-8-6-13(21(23)26)10-17(15)24(16)11-14-7-9-18(22)27-14/h6-10,12H,4-5,11H2,1-3H3,(H2,23,26)
InChIKeyOIGRZFLYMCSGIY-UHFFFAOYSA-N
XLogP5.29
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.95
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxamide?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxamide (CID 22627450) is 1-[(5-chlorothiophen-2-yl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxamide.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxamide?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxamide is CCCc1c(C(=O)C(C)C)c2ccc(C(N)=O)cc2n1Cc1ccc(Cl)s1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxamide?
The InChIKey is OIGRZFLYMCSGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2S/c1-4-5-16-19(20(25)12(2)3)15-8-6-13(21(23)26)10-17(15)24(16)11-14-7-9-18(22)27-14/h6-10,12H,4-5,11H2,1-3H3,(H2,23,26).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxamide?
1-[(5-chlorothiophen-2-yl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxamide has a molecular weight of 402.95 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxamide is sourced from PubChem (CID 22627450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).