1-(1-benzothiophen-2-ylmethyl)-N-[[4-(methoxymethyl)cyclohexyl]methyl]indole-7-carboxamide

C27H30N2O2S — CID 58306652

IUPAC1-(1-benzothiophen-2-ylmethyl)-N-[[4-(methoxymethyl)cyclohexyl]methyl]indole-7-carboxamide
SMILESCOCC1CCC(CNC(=O)c2cccc3ccn(Cc4cc5ccccc5s4)c23)CC1
InChIInChI=1S/C27H30N2O2S/c1-31-18-20-11-9-19(10-12-20)16-28-27(30)24-7-4-6-21-13-14-29(26(21)24)17-23-15-22-5-2-3-8-25(22)32-23/h2-8,13-15,19-20H,9-12,16-18H2,1H3,(H,28,30)
InChIKeyXBGOIZDERWFDFW-UHFFFAOYSA-N
MW446.62 g/mol
LogP6.09
Rot. Bonds7

About 1-(1-benzothiophen-2-ylmethyl)-N-[[4-(methoxymethyl)cyclohexyl]methyl]indole-7-carboxamide

1-(1-benzothiophen-2-ylmethyl)-N-[[4-(methoxymethyl)cyclohexyl]methyl]indole-7-carboxamide (PubChem CID 58306652) has the molecular formula C27H30N2O2S and a molecular weight of 446.62 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-ylmethyl)-N-[[4-(methoxymethyl)cyclohexyl]methyl]indole-7-carboxamide.

Molecular Properties

Compound Name1-(1-benzothiophen-2-ylmethyl)-N-[[4-(methoxymethyl)cyclohexyl]methyl]indole-7-carboxamide
PubChem CID58306652
Molecular FormulaC27H30N2O2S
Molecular Weight446.62 g/mol
Exact Mass446.20
IUPAC Name1-(1-benzothiophen-2-ylmethyl)-N-[[4-(methoxymethyl)cyclohexyl]methyl]indole-7-carboxamide
SMILESCOCC1CCC(CNC(=O)c2cccc3ccn(Cc4cc5ccccc5s4)c23)CC1
InChIInChI=1S/C27H30N2O2S/c1-31-18-20-11-9-19(10-12-20)16-28-27(30)24-7-4-6-21-13-14-29(26(21)24)17-23-15-22-5-2-3-8-25(22)32-23/h2-8,13-15,19-20H,9-12,16-18H2,1H3,(H,28,30)
InChIKeyXBGOIZDERWFDFW-UHFFFAOYSA-N
XLogP6.09
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-ylmethyl)-N-[[4-(methoxymethyl)cyclohexyl]methyl]indole-7-carboxamide?
The IUPAC name of 1-(1-benzothiophen-2-ylmethyl)-N-[[4-(methoxymethyl)cyclohexyl]methyl]indole-7-carboxamide (CID 58306652) is 1-(1-benzothiophen-2-ylmethyl)-N-[[4-(methoxymethyl)cyclohexyl]methyl]indole-7-carboxamide.
What is the SMILES notation for 1-(1-benzothiophen-2-ylmethyl)-N-[[4-(methoxymethyl)cyclohexyl]methyl]indole-7-carboxamide?
The canonical SMILES for 1-(1-benzothiophen-2-ylmethyl)-N-[[4-(methoxymethyl)cyclohexyl]methyl]indole-7-carboxamide is COCC1CCC(CNC(=O)c2cccc3ccn(Cc4cc5ccccc5s4)c23)CC1.
What is the InChIKey of 1-(1-benzothiophen-2-ylmethyl)-N-[[4-(methoxymethyl)cyclohexyl]methyl]indole-7-carboxamide?
The InChIKey is XBGOIZDERWFDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2S/c1-31-18-20-11-9-19(10-12-20)16-28-27(30)24-7-4-6-21-13-14-29(26(21)24)17-23-15-22-5-2-3-8-25(22)32-23/h2-8,13-15,19-20H,9-12,16-18H2,1H3,(H,28,30).
What are the key properties of 1-(1-benzothiophen-2-ylmethyl)-N-[[4-(methoxymethyl)cyclohexyl]methyl]indole-7-carboxamide?
1-(1-benzothiophen-2-ylmethyl)-N-[[4-(methoxymethyl)cyclohexyl]methyl]indole-7-carboxamide has a molecular weight of 446.62 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-ylmethyl)-N-[[4-(methoxymethyl)cyclohexyl]methyl]indole-7-carboxamide is sourced from PubChem (CID 58306652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).