(2S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide

C21H23ClN2O5S — CID 41048490

IUPAC(2S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
SMILESC[C@H]1Cc2cc(C(=O)NCc3cc(Cl)c4c(c3)OCCCO4)ccc2N1S(C)(=O)=O
InChIInChI=1S/C21H23ClN2O5S/c1-13-8-16-11-15(4-5-18(16)24(13)30(2,26)27)21(25)23-12-14-9-17(22)20-19(10-14)28-6-3-7-29-20/h4-5,9-11,13H,3,6-8,12H2,1-2H3,(H,23,25)/t13-/m0/s1
InChIKeyNGRQDXDAIRPEQD-ZDUSSCGKSA-N
MW450.94 g/mol
LogP3.14
Rot. Bonds4

About (2S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide

(2S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide (PubChem CID 41048490) has the molecular formula C21H23ClN2O5S and a molecular weight of 450.94 g/mol. Its IUPAC name is (2S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
PubChem CID41048490
Molecular FormulaC21H23ClN2O5S
Molecular Weight450.94 g/mol
Exact Mass450.10
IUPAC Name(2S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
SMILESC[C@H]1Cc2cc(C(=O)NCc3cc(Cl)c4c(c3)OCCCO4)ccc2N1S(C)(=O)=O
InChIInChI=1S/C21H23ClN2O5S/c1-13-8-16-11-15(4-5-18(16)24(13)30(2,26)27)21(25)23-12-14-9-17(22)20-19(10-14)28-6-3-7-29-20/h4-5,9-11,13H,3,6-8,12H2,1-2H3,(H,23,25)/t13-/m0/s1
InChIKeyNGRQDXDAIRPEQD-ZDUSSCGKSA-N
XLogP3.14
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.94
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[2-(dimethylamino)-2-oxoethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 9481018
(2S)-N-[2-(4-chlorophenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 9211019
(2R)-2-methyl-1-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydroindole-5-carboxamide
CID 41452585
(2S)-N-(furan-2-ylmethyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 9034464
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylbenzamide
CID 9048872
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(dimethylsulfamoyl)benzamide
CID 17427985
(2S)-N-(3-methoxypropyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 41452577
(2S)-2-methyl-1-methylsulfonyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide
CID 9143339
(2R)-N-(2-methoxyethyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 41452572
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(diethylsulfamoyl)benzamide
CID 31739195
2-methyl-1-methylsulfonyl-N-[[3-(phenoxymethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide
CID 55903871
(2S)-N-[2-(4-hydroxyphenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 94565333

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The IUPAC name of (2S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide (CID 41048490) is (2S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for (2S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for (2S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide is C[C@H]1Cc2cc(C(=O)NCc3cc(Cl)c4c(c3)OCCCO4)ccc2N1S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The InChIKey is NGRQDXDAIRPEQD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23ClN2O5S/c1-13-8-16-11-15(4-5-18(16)24(13)30(2,26)27)21(25)23-12-14-9-17(22)20-19(10-14)28-6-3-7-29-20/h4-5,9-11,13H,3,6-8,12H2,1-2H3,(H,23,25)/t13-/m0/s1.
What are the key properties of (2S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
(2S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide has a molecular weight of 450.94 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 41048490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).