(6-aminosulfanyl-2-methyl-2,3-dihydroindol-1-yl)-[(2R)-5-bromo-2,3-dihydro-1H-inden-2-yl]methanone

C19H19BrN2OS — CID 170593212

IUPAC(6-aminosulfanyl-2-methyl-2,3-dihydroindol-1-yl)-[(2R)-5-bromo-2,3-dihydro-1H-inden-2-yl]methanone
SMILESCC1Cc2ccc(SN)cc2N1C(=O)[C@@H]1Cc2ccc(Br)cc2C1
InChIInChI=1S/C19H19BrN2OS/c1-11-6-13-3-5-17(24-21)10-18(13)22(11)19(23)15-7-12-2-4-16(20)9-14(12)8-15/h2-5,9-11,15H,6-8,21H2,1H3/t11?,15-/m1/s1
InChIKeyDIECBSBQFZEGAU-JOPIAHFSSA-N
MW403.35 g/mol
LogP4.11
Rot. Bonds2

About (6-aminosulfanyl-2-methyl-2,3-dihydroindol-1-yl)-[(2R)-5-bromo-2,3-dihydro-1H-inden-2-yl]methanone

(6-aminosulfanyl-2-methyl-2,3-dihydroindol-1-yl)-[(2R)-5-bromo-2,3-dihydro-1H-inden-2-yl]methanone (PubChem CID 170593212) has the molecular formula C19H19BrN2OS and a molecular weight of 403.35 g/mol. Its IUPAC name is (6-aminosulfanyl-2-methyl-2,3-dihydroindol-1-yl)-[(2R)-5-bromo-2,3-dihydro-1H-inden-2-yl]methanone.

Molecular Properties

Compound Name(6-aminosulfanyl-2-methyl-2,3-dihydroindol-1-yl)-[(2R)-5-bromo-2,3-dihydro-1H-inden-2-yl]methanone
PubChem CID170593212
Molecular FormulaC19H19BrN2OS
Molecular Weight403.35 g/mol
Exact Mass402.04
IUPAC Name(6-aminosulfanyl-2-methyl-2,3-dihydroindol-1-yl)-[(2R)-5-bromo-2,3-dihydro-1H-inden-2-yl]methanone
SMILESCC1Cc2ccc(SN)cc2N1C(=O)[C@@H]1Cc2ccc(Br)cc2C1
InChIInChI=1S/C19H19BrN2OS/c1-11-6-13-3-5-17(24-21)10-18(13)22(11)19(23)15-7-12-2-4-16(20)9-14(12)8-15/h2-5,9-11,15H,6-8,21H2,1H3/t11?,15-/m1/s1
InChIKeyDIECBSBQFZEGAU-JOPIAHFSSA-N
XLogP4.11
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[[(2R)-1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)-5-fluoro-2-methyl-2,3-dihydroindol-6-yl]sulfonyl]-N,N-dimethylmethanimidamide
CID 170593437
5-bromo-2,3-dihydro-1H-indene-2-carboxamide
CID 77491392
(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone
CID 133159414
1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)piperidine-4-carboxamide
CID 84577497
methyl 1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)piperidine-4-carboxylate
CID 112531676
5-fluoro-2-methyl-1-[5-(2,3,6-trifluorophenyl)-2,3-dihydro-1H-indene-2-carbonyl]-2,3-dihydroindole-6-sulfonamide
CID 170393340
5-bromo-N-(4-hydroxyphenyl)-2,3-dihydro-1H-indene-2-carboxamide
CID 84578206
6-bromo-2,3-dimethyl-1,2,3,4-tetrahydronaphthalene
CID 162045632
[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 125047542
1-(7-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 91355343
(2S,3S)-6-bromo-3-methyl-1,2,3,4-tetrahydronaphthalen-2-ol
CID 147048026
1-[(2R)-5-bromo-2,3-dihydro-1H-indene-2-carbonyl]-5-fluoro-2,3-dihydroindole-6-sulfonamide
CID 170593395

Frequently Asked Questions

What is the IUPAC name of (6-aminosulfanyl-2-methyl-2,3-dihydroindol-1-yl)-[(2R)-5-bromo-2,3-dihydro-1H-inden-2-yl]methanone?
The IUPAC name of (6-aminosulfanyl-2-methyl-2,3-dihydroindol-1-yl)-[(2R)-5-bromo-2,3-dihydro-1H-inden-2-yl]methanone (CID 170593212) is (6-aminosulfanyl-2-methyl-2,3-dihydroindol-1-yl)-[(2R)-5-bromo-2,3-dihydro-1H-inden-2-yl]methanone.
What is the SMILES notation for (6-aminosulfanyl-2-methyl-2,3-dihydroindol-1-yl)-[(2R)-5-bromo-2,3-dihydro-1H-inden-2-yl]methanone?
The canonical SMILES for (6-aminosulfanyl-2-methyl-2,3-dihydroindol-1-yl)-[(2R)-5-bromo-2,3-dihydro-1H-inden-2-yl]methanone is CC1Cc2ccc(SN)cc2N1C(=O)[C@@H]1Cc2ccc(Br)cc2C1.
What is the InChIKey of (6-aminosulfanyl-2-methyl-2,3-dihydroindol-1-yl)-[(2R)-5-bromo-2,3-dihydro-1H-inden-2-yl]methanone?
The InChIKey is DIECBSBQFZEGAU-JOPIAHFSSA-N. The full InChI is InChI=1S/C19H19BrN2OS/c1-11-6-13-3-5-17(24-21)10-18(13)22(11)19(23)15-7-12-2-4-16(20)9-14(12)8-15/h2-5,9-11,15H,6-8,21H2,1H3/t11?,15-/m1/s1.
What are the key properties of (6-aminosulfanyl-2-methyl-2,3-dihydroindol-1-yl)-[(2R)-5-bromo-2,3-dihydro-1H-inden-2-yl]methanone?
(6-aminosulfanyl-2-methyl-2,3-dihydroindol-1-yl)-[(2R)-5-bromo-2,3-dihydro-1H-inden-2-yl]methanone has a molecular weight of 403.35 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-aminosulfanyl-2-methyl-2,3-dihydroindol-1-yl)-[(2R)-5-bromo-2,3-dihydro-1H-inden-2-yl]methanone is sourced from PubChem (CID 170593212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).