2-[5-(1-benzothiophen-2-yl)-1H-indol-3-yl]-N-[(4S,5S)-2,5-dimethyl-3-oxoheptan-4-yl]acetamide

C27H30N2O2S — CID 58841956

IUPAC2-[5-(1-benzothiophen-2-yl)-1H-indol-3-yl]-N-[(4S,5S)-2,5-dimethyl-3-oxoheptan-4-yl]acetamide
SMILESCC[C@H](C)[C@H](NC(=O)Cc1c[nH]c2ccc(-c3cc4ccccc4s3)cc12)C(=O)C(C)C
InChIInChI=1S/C27H30N2O2S/c1-5-17(4)26(27(31)16(2)3)29-25(30)14-20-15-28-22-11-10-19(12-21(20)22)24-13-18-8-6-7-9-23(18)32-24/h6-13,15-17,26,28H,5,14H2,1-4H3,(H,29,30)/t17-,26-/m0/s1
InChIKeyOBUWRHPHRFKISX-QLXKLKPCSA-N
MW446.62 g/mol
LogP6.35
Rot. Bonds8

About 2-[5-(1-benzothiophen-2-yl)-1H-indol-3-yl]-N-[(4S,5S)-2,5-dimethyl-3-oxoheptan-4-yl]acetamide

2-[5-(1-benzothiophen-2-yl)-1H-indol-3-yl]-N-[(4S,5S)-2,5-dimethyl-3-oxoheptan-4-yl]acetamide (PubChem CID 58841956) has the molecular formula C27H30N2O2S and a molecular weight of 446.62 g/mol. Its IUPAC name is 2-[5-(1-benzothiophen-2-yl)-1H-indol-3-yl]-N-[(4S,5S)-2,5-dimethyl-3-oxoheptan-4-yl]acetamide.

Molecular Properties

Compound Name2-[5-(1-benzothiophen-2-yl)-1H-indol-3-yl]-N-[(4S,5S)-2,5-dimethyl-3-oxoheptan-4-yl]acetamide
PubChem CID58841956
Molecular FormulaC27H30N2O2S
Molecular Weight446.62 g/mol
Exact Mass446.20
IUPAC Name2-[5-(1-benzothiophen-2-yl)-1H-indol-3-yl]-N-[(4S,5S)-2,5-dimethyl-3-oxoheptan-4-yl]acetamide
SMILESCC[C@H](C)[C@H](NC(=O)Cc1c[nH]c2ccc(-c3cc4ccccc4s3)cc12)C(=O)C(C)C
InChIInChI=1S/C27H30N2O2S/c1-5-17(4)26(27(31)16(2)3)29-25(30)14-20-15-28-22-11-10-19(12-21(20)22)24-13-18-8-6-7-9-23(18)32-24/h6-13,15-17,26,28H,5,14H2,1-4H3,(H,29,30)/t17-,26-/m0/s1
InChIKeyOBUWRHPHRFKISX-QLXKLKPCSA-N
XLogP6.35
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-benzothiophen-2-yl)-1H-indol-3-yl]-N-[(4S,5S)-2,5-dimethyl-3-oxoheptan-4-yl]acetamide?
The IUPAC name of 2-[5-(1-benzothiophen-2-yl)-1H-indol-3-yl]-N-[(4S,5S)-2,5-dimethyl-3-oxoheptan-4-yl]acetamide (CID 58841956) is 2-[5-(1-benzothiophen-2-yl)-1H-indol-3-yl]-N-[(4S,5S)-2,5-dimethyl-3-oxoheptan-4-yl]acetamide.
What is the SMILES notation for 2-[5-(1-benzothiophen-2-yl)-1H-indol-3-yl]-N-[(4S,5S)-2,5-dimethyl-3-oxoheptan-4-yl]acetamide?
The canonical SMILES for 2-[5-(1-benzothiophen-2-yl)-1H-indol-3-yl]-N-[(4S,5S)-2,5-dimethyl-3-oxoheptan-4-yl]acetamide is CC[C@H](C)[C@H](NC(=O)Cc1c[nH]c2ccc(-c3cc4ccccc4s3)cc12)C(=O)C(C)C.
What is the InChIKey of 2-[5-(1-benzothiophen-2-yl)-1H-indol-3-yl]-N-[(4S,5S)-2,5-dimethyl-3-oxoheptan-4-yl]acetamide?
The InChIKey is OBUWRHPHRFKISX-QLXKLKPCSA-N. The full InChI is InChI=1S/C27H30N2O2S/c1-5-17(4)26(27(31)16(2)3)29-25(30)14-20-15-28-22-11-10-19(12-21(20)22)24-13-18-8-6-7-9-23(18)32-24/h6-13,15-17,26,28H,5,14H2,1-4H3,(H,29,30)/t17-,26-/m0/s1.
What are the key properties of 2-[5-(1-benzothiophen-2-yl)-1H-indol-3-yl]-N-[(4S,5S)-2,5-dimethyl-3-oxoheptan-4-yl]acetamide?
2-[5-(1-benzothiophen-2-yl)-1H-indol-3-yl]-N-[(4S,5S)-2,5-dimethyl-3-oxoheptan-4-yl]acetamide has a molecular weight of 446.62 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-benzothiophen-2-yl)-1H-indol-3-yl]-N-[(4S,5S)-2,5-dimethyl-3-oxoheptan-4-yl]acetamide is sourced from PubChem (CID 58841956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).