N-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]-1H-indole-3-carboxamide

C29H29N3O3S — CID 68778393

IUPACN-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]-1H-indole-3-carboxamide
SMILESCC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3cccc(NC(=O)c4c[nH]c5ccccc45)c3)c2C1
InChIInChI=1S/C29H29N3O3S/c1-29(2)15-21-25(28(32-10-12-35-13-11-32)36-26(21)24(33)16-29)18-6-5-7-19(14-18)31-27(34)22-17-30-23-9-4-3-8-20(22)23/h3-9,14,17,30H,10-13,15-16H2,1-2H3,(H,31,34)
InChIKeyGJHYPHWLECXGHE-UHFFFAOYSA-N
MW499.64 g/mol
LogP6.14
Rot. Bonds4

About N-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]-1H-indole-3-carboxamide

N-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]-1H-indole-3-carboxamide (PubChem CID 68778393) has the molecular formula C29H29N3O3S and a molecular weight of 499.64 g/mol. Its IUPAC name is N-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]-1H-indole-3-carboxamide
PubChem CID68778393
Molecular FormulaC29H29N3O3S
Molecular Weight499.64 g/mol
Exact Mass499.19
IUPAC NameN-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]-1H-indole-3-carboxamide
SMILESCC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3cccc(NC(=O)c4c[nH]c5ccccc45)c3)c2C1
InChIInChI=1S/C29H29N3O3S/c1-29(2)15-21-25(28(32-10-12-35-13-11-32)36-26(21)24(33)16-29)18-6-5-7-19(14-18)31-27(34)22-17-30-23-9-4-3-8-20(22)23/h3-9,14,17,30H,10-13,15-16H2,1-2H3,(H,31,34)
InChIKeyGJHYPHWLECXGHE-UHFFFAOYSA-N
XLogP6.14
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]-1H-indole-3-carboxamide?
The IUPAC name of N-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]-1H-indole-3-carboxamide (CID 68778393) is N-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]-1H-indole-3-carboxamide.
What is the SMILES notation for N-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]-1H-indole-3-carboxamide?
The canonical SMILES for N-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]-1H-indole-3-carboxamide is CC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3cccc(NC(=O)c4c[nH]c5ccccc45)c3)c2C1.
What is the InChIKey of N-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]-1H-indole-3-carboxamide?
The InChIKey is GJHYPHWLECXGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3S/c1-29(2)15-21-25(28(32-10-12-35-13-11-32)36-26(21)24(33)16-29)18-6-5-7-19(14-18)31-27(34)22-17-30-23-9-4-3-8-20(22)23/h3-9,14,17,30H,10-13,15-16H2,1-2H3,(H,31,34).
What are the key properties of N-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]-1H-indole-3-carboxamide?
N-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]-1H-indole-3-carboxamide has a molecular weight of 499.64 g/mol, XLogP of 6.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)phenyl]-1H-indole-3-carboxamide is sourced from PubChem (CID 68778393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).