1-[(6-chloro-1-benzothiophen-2-yl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide

C26H28ClN3OS — CID 20801160

IUPAC1-[(6-chloro-1-benzothiophen-2-yl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide
SMILESCC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C26H28ClN3OS/c1-17(2)29-11-9-21(10-12-29)28-26(31)24-14-18-5-3-4-6-23(18)30(24)16-22-13-19-7-8-20(27)15-25(19)32-22/h3-8,13-15,17,21H,9-12,16H2,1-2H3,(H,28,31)
InChIKeyPQDRFBZXRKOETO-UHFFFAOYSA-N
MW466.05 g/mol
LogP6.16
Rot. Bonds5

About 1-[(6-chloro-1-benzothiophen-2-yl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide

1-[(6-chloro-1-benzothiophen-2-yl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide (PubChem CID 20801160) has the molecular formula C26H28ClN3OS and a molecular weight of 466.05 g/mol. Its IUPAC name is 1-[(6-chloro-1-benzothiophen-2-yl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[(6-chloro-1-benzothiophen-2-yl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide
PubChem CID20801160
Molecular FormulaC26H28ClN3OS
Molecular Weight466.05 g/mol
Exact Mass465.16
IUPAC Name1-[(6-chloro-1-benzothiophen-2-yl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide
SMILESCC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C26H28ClN3OS/c1-17(2)29-11-9-21(10-12-29)28-26(31)24-14-18-5-3-4-6-23(18)30(24)16-22-13-19-7-8-20(27)15-25(19)32-22/h3-8,13-15,17,21H,9-12,16H2,1-2H3,(H,28,31)
InChIKeyPQDRFBZXRKOETO-UHFFFAOYSA-N
XLogP6.16
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.05
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-1-benzothiophen-2-yl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide?
The IUPAC name of 1-[(6-chloro-1-benzothiophen-2-yl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide (CID 20801160) is 1-[(6-chloro-1-benzothiophen-2-yl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide.
What is the SMILES notation for 1-[(6-chloro-1-benzothiophen-2-yl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide?
The canonical SMILES for 1-[(6-chloro-1-benzothiophen-2-yl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide is CC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cc3ccc(Cl)cc3s2)CC1.
What is the InChIKey of 1-[(6-chloro-1-benzothiophen-2-yl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide?
The InChIKey is PQDRFBZXRKOETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3OS/c1-17(2)29-11-9-21(10-12-29)28-26(31)24-14-18-5-3-4-6-23(18)30(24)16-22-13-19-7-8-20(27)15-25(19)32-22/h3-8,13-15,17,21H,9-12,16H2,1-2H3,(H,28,31).
What are the key properties of 1-[(6-chloro-1-benzothiophen-2-yl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide?
1-[(6-chloro-1-benzothiophen-2-yl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide has a molecular weight of 466.05 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-1-benzothiophen-2-yl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide is sourced from PubChem (CID 20801160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).