N-(1-acetyl-2,3-dihydroindol-5-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C22H25N3O4S — CID 43020797

IUPACN-(1-acetyl-2,3-dihydroindol-5-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc2c(c1)CCN2C(C)=O
InChIInChI=1S/C22H25N3O4S/c1-3-30(28,29)25-14-18-7-5-4-6-16(18)13-21(25)22(27)23-19-8-9-20-17(12-19)10-11-24(20)15(2)26/h4-9,12,21H,3,10-11,13-14H2,1-2H3,(H,23,27)
InChIKeyTXGUOALDFAKQIA-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.31
Rot. Bonds4

About N-(1-acetyl-2,3-dihydroindol-5-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-(1-acetyl-2,3-dihydroindol-5-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 43020797) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-(1-acetyl-2,3-dihydroindol-5-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1-acetyl-2,3-dihydroindol-5-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID43020797
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC NameN-(1-acetyl-2,3-dihydroindol-5-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc2c(c1)CCN2C(C)=O
InChIInChI=1S/C22H25N3O4S/c1-3-30(28,29)25-14-18-7-5-4-6-16(18)13-21(25)22(27)23-19-8-9-20-17(12-19)10-11-24(20)15(2)26/h4-9,12,21H,3,10-11,13-14H2,1-2H3,(H,23,27)
InChIKeyTXGUOALDFAKQIA-UHFFFAOYSA-N
XLogP2.31
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(1-acetyl-2,3-dihydroindol-5-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(3R)-2-ethylsulfonyl-N-[3-(phenylcarbamoylamino)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 93276005
(3R)-2-ethylsulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2479613
N-(1-acetyl-2,3-dihydroindol-5-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119271748
N-(1-acetyl-2,3-dihydroindol-5-yl)pentanamide
CID 39952141
2-ethylsulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3336070
N-(3-acetylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 22427746
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-methylbutanamide
CID 24684877
2-ethylsulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3948495
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3927258
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-bromoacetamide
CID 63679851
N-(1-acetyl-2,3-dihydroindol-5-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 43015826
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-chlorobenzenesulfonamide
CID 42388549

Frequently Asked Questions

What is the IUPAC name of N-(1-acetyl-2,3-dihydroindol-5-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-(1-acetyl-2,3-dihydroindol-5-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 43020797) is N-(1-acetyl-2,3-dihydroindol-5-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(1-acetyl-2,3-dihydroindol-5-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(1-acetyl-2,3-dihydroindol-5-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc2c(c1)CCN2C(C)=O.
What is the InChIKey of N-(1-acetyl-2,3-dihydroindol-5-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is TXGUOALDFAKQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-3-30(28,29)25-14-18-7-5-4-6-16(18)13-21(25)22(27)23-19-8-9-20-17(12-19)10-11-24(20)15(2)26/h4-9,12,21H,3,10-11,13-14H2,1-2H3,(H,23,27).
What are the key properties of N-(1-acetyl-2,3-dihydroindol-5-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 427.53 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-acetyl-2,3-dihydroindol-5-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 43020797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).