2-methyl-1-methylsulfonyl-N-(3-phenylmethoxypropyl)-2,3-dihydroindole-5-carboxamide

C21H26N2O4S — CID 46565283

IUPAC2-methyl-1-methylsulfonyl-N-(3-phenylmethoxypropyl)-2,3-dihydroindole-5-carboxamide
SMILESCC1Cc2cc(C(=O)NCCCOCc3ccccc3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C21H26N2O4S/c1-16-13-19-14-18(9-10-20(19)23(16)28(2,25)26)21(24)22-11-6-12-27-15-17-7-4-3-5-8-17/h3-5,7-10,14,16H,6,11-13,15H2,1-2H3,(H,22,24)
InChIKeyQLKHZGRFWNYTIA-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.73
Rot. Bonds8

About 2-methyl-1-methylsulfonyl-N-(3-phenylmethoxypropyl)-2,3-dihydroindole-5-carboxamide

2-methyl-1-methylsulfonyl-N-(3-phenylmethoxypropyl)-2,3-dihydroindole-5-carboxamide (PubChem CID 46565283) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-methyl-1-methylsulfonyl-N-(3-phenylmethoxypropyl)-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound Name2-methyl-1-methylsulfonyl-N-(3-phenylmethoxypropyl)-2,3-dihydroindole-5-carboxamide
PubChem CID46565283
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name2-methyl-1-methylsulfonyl-N-(3-phenylmethoxypropyl)-2,3-dihydroindole-5-carboxamide
SMILESCC1Cc2cc(C(=O)NCCCOCc3ccccc3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C21H26N2O4S/c1-16-13-19-14-18(9-10-20(19)23(16)28(2,25)26)21(24)22-11-6-12-27-15-17-7-4-3-5-8-17/h3-5,7-10,14,16H,6,11-13,15H2,1-2H3,(H,22,24)
InChIKeyQLKHZGRFWNYTIA-UHFFFAOYSA-N
XLogP2.73
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-butoxypropyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 51219164
(2S)-N-(3-methoxypropyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 41452577
2-methyl-1-methylsulfonyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,3-dihydroindole-5-carboxamide
CID 86929033
(2R)-N-(2-methoxyethyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 41452572
(2S)-2-methyl-1-methylsulfonyl-N-(2-phenylsulfanylethyl)-2,3-dihydroindole-5-carboxamide
CID 9483091
1-methylsulfonyl-N-(3-phenylmethoxypropyl)-2,3-dihydroindole-5-carboxamide
CID 41365829
N-hexyl-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 46515794
(2S)-N-[2-(4-hydroxyphenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 94565333
2-methyl-1-methylsulfonyl-N-[[3-(phenoxymethyl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide
CID 55903871
(2R)-2-methyl-N-[2-(3-methylphenoxy)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 9224172
2-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 51221584
(2S)-N-[2-(4-chlorophenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 9211019

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-methylsulfonyl-N-(3-phenylmethoxypropyl)-2,3-dihydroindole-5-carboxamide?
The IUPAC name of 2-methyl-1-methylsulfonyl-N-(3-phenylmethoxypropyl)-2,3-dihydroindole-5-carboxamide (CID 46565283) is 2-methyl-1-methylsulfonyl-N-(3-phenylmethoxypropyl)-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for 2-methyl-1-methylsulfonyl-N-(3-phenylmethoxypropyl)-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for 2-methyl-1-methylsulfonyl-N-(3-phenylmethoxypropyl)-2,3-dihydroindole-5-carboxamide is CC1Cc2cc(C(=O)NCCCOCc3ccccc3)ccc2N1S(C)(=O)=O.
What is the InChIKey of 2-methyl-1-methylsulfonyl-N-(3-phenylmethoxypropyl)-2,3-dihydroindole-5-carboxamide?
The InChIKey is QLKHZGRFWNYTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-16-13-19-14-18(9-10-20(19)23(16)28(2,25)26)21(24)22-11-6-12-27-15-17-7-4-3-5-8-17/h3-5,7-10,14,16H,6,11-13,15H2,1-2H3,(H,22,24).
What are the key properties of 2-methyl-1-methylsulfonyl-N-(3-phenylmethoxypropyl)-2,3-dihydroindole-5-carboxamide?
2-methyl-1-methylsulfonyl-N-(3-phenylmethoxypropyl)-2,3-dihydroindole-5-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-methylsulfonyl-N-(3-phenylmethoxypropyl)-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 46565283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).