N-[1-[1-(1-benzothiophen-3-ylmethyl)pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]-5-methyl-1,2-oxazole-3-carboxamide

C26H26N4O2S — CID 44528366

IUPACN-[1-[1-(1-benzothiophen-3-ylmethyl)pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc3c(c2)CCN3C2CCN(Cc3csc4ccccc34)C2)no1
InChIInChI=1S/C26H26N4O2S/c1-17-12-23(28-32-17)26(31)27-20-6-7-24-18(13-20)8-11-30(24)21-9-10-29(15-21)14-19-16-33-25-5-3-2-4-22(19)25/h2-7,12-13,16,21H,8-11,14-15H2,1H3,(H,27,31)
InChIKeySEGGFNJJZJRKHA-UHFFFAOYSA-N
MW458.59 g/mol
LogP5.09
Rot. Bonds5

About N-[1-[1-(1-benzothiophen-3-ylmethyl)pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[1-[1-(1-benzothiophen-3-ylmethyl)pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 44528366) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is N-[1-[1-(1-benzothiophen-3-ylmethyl)pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[1-(1-benzothiophen-3-ylmethyl)pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID44528366
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC NameN-[1-[1-(1-benzothiophen-3-ylmethyl)pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc3c(c2)CCN3C2CCN(Cc3csc4ccccc34)C2)no1
InChIInChI=1S/C26H26N4O2S/c1-17-12-23(28-32-17)26(31)27-20-6-7-24-18(13-20)8-11-30(24)21-9-10-29(15-21)14-19-16-33-25-5-3-2-4-22(19)25/h2-7,12-13,16,21H,8-11,14-15H2,1H3,(H,27,31)
InChIKeySEGGFNJJZJRKHA-UHFFFAOYSA-N
XLogP5.09
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(1-benzothiophen-3-ylmethyl)pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[1-(1-benzothiophen-3-ylmethyl)pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 44528366) is N-[1-[1-(1-benzothiophen-3-ylmethyl)pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[1-(1-benzothiophen-3-ylmethyl)pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[1-(1-benzothiophen-3-ylmethyl)pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)Nc2ccc3c(c2)CCN3C2CCN(Cc3csc4ccccc34)C2)no1.
What is the InChIKey of N-[1-[1-(1-benzothiophen-3-ylmethyl)pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is SEGGFNJJZJRKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-17-12-23(28-32-17)26(31)27-20-6-7-24-18(13-20)8-11-30(24)21-9-10-29(15-21)14-19-16-33-25-5-3-2-4-22(19)25/h2-7,12-13,16,21H,8-11,14-15H2,1H3,(H,27,31).
What are the key properties of N-[1-[1-(1-benzothiophen-3-ylmethyl)pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[1-[1-(1-benzothiophen-3-ylmethyl)pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 458.59 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(1-benzothiophen-3-ylmethyl)pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 44528366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).