N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-1-benzothiophene-2-carboxamide

C29H33N3OS — CID 44533888

IUPACN-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1)c1cc2ccccc2s1
InChIInChI=1S/C29H33N3OS/c33-29(28-17-22-5-1-4-8-27(22)34-28)31-23-11-9-20(10-12-23)19-32-15-13-21(14-16-32)25-18-30-26-7-3-2-6-24(25)26/h1-8,17-18,20-21,23,30H,9-16,19H2,(H,31,33)
InChIKeyVVMRBXHHQDKZCF-UHFFFAOYSA-N
MW471.67 g/mol
LogP6.55
Rot. Bonds5

About N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-1-benzothiophene-2-carboxamide

N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 44533888) has the molecular formula C29H33N3OS and a molecular weight of 471.67 g/mol. Its IUPAC name is N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID44533888
Molecular FormulaC29H33N3OS
Molecular Weight471.67 g/mol
Exact Mass471.23
IUPAC NameN-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1)c1cc2ccccc2s1
InChIInChI=1S/C29H33N3OS/c33-29(28-17-22-5-1-4-8-27(22)34-28)31-23-11-9-20(10-12-23)19-32-15-13-21(14-16-32)25-18-30-26-7-3-2-6-24(25)26/h1-8,17-18,20-21,23,30H,9-16,19H2,(H,31,33)
InChIKeyVVMRBXHHQDKZCF-UHFFFAOYSA-N
XLogP6.55
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.67
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-1-benzothiophene-2-carboxamide (CID 44533888) is N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-1-benzothiophene-2-carboxamide is O=C(NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1)c1cc2ccccc2s1.
What is the InChIKey of N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is VVMRBXHHQDKZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3OS/c33-29(28-17-22-5-1-4-8-27(22)34-28)31-23-11-9-20(10-12-23)19-32-15-13-21(14-16-32)25-18-30-26-7-3-2-6-24(25)26/h1-8,17-18,20-21,23,30H,9-16,19H2,(H,31,33).
What are the key properties of N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-1-benzothiophene-2-carboxamide?
N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 471.67 g/mol, XLogP of 6.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 44533888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).