N-[(2S)-1-[[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]amino]-1-oxopropan-2-yl]cyclobutanecarboxamide

C17H21BrN2O2 — CID 94728342

IUPACN-[(2S)-1-[[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]amino]-1-oxopropan-2-yl]cyclobutanecarboxamide
SMILESC[C@H](NC(=O)C1CCC1)C(=O)N[C@@H]1CCc2c(Br)cccc21
InChIInChI=1S/C17H21BrN2O2/c1-10(19-17(22)11-4-2-5-11)16(21)20-15-9-8-12-13(15)6-3-7-14(12)18/h3,6-7,10-11,15H,2,4-5,8-9H2,1H3,(H,19,22)(H,20,21)/t10-,15+/m0/s1
InChIKeyKJGKTGGTDBMOHP-ZUZCIYMTSA-N
MW365.27 g/mol
LogP2.86
Rot. Bonds4

About N-[(2S)-1-[[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]amino]-1-oxopropan-2-yl]cyclobutanecarboxamide

N-[(2S)-1-[[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]amino]-1-oxopropan-2-yl]cyclobutanecarboxamide (PubChem CID 94728342) has the molecular formula C17H21BrN2O2 and a molecular weight of 365.27 g/mol. Its IUPAC name is N-[(2S)-1-[[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]amino]-1-oxopropan-2-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]amino]-1-oxopropan-2-yl]cyclobutanecarboxamide
PubChem CID94728342
Molecular FormulaC17H21BrN2O2
Molecular Weight365.27 g/mol
Exact Mass364.08
IUPAC NameN-[(2S)-1-[[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]amino]-1-oxopropan-2-yl]cyclobutanecarboxamide
SMILESC[C@H](NC(=O)C1CCC1)C(=O)N[C@@H]1CCc2c(Br)cccc21
InChIInChI=1S/C17H21BrN2O2/c1-10(19-17(22)11-4-2-5-11)16(21)20-15-9-8-12-13(15)6-3-7-14(12)18/h3,6-7,10-11,15H,2,4-5,8-9H2,1H3,(H,19,22)(H,20,21)/t10-,15+/m0/s1
InChIKeyKJGKTGGTDBMOHP-ZUZCIYMTSA-N
XLogP2.86
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-N-cyclopropylpropanamide
CID 103721645
N-(4-bromo-2,3-dihydro-1H-inden-1-yl)piperidine-3-carboxamide
CID 119317747
N-(4-bromo-2,3-dihydro-1H-inden-1-yl)piperidine-2-carboxamide;hydrochloride
CID 119317722
N-(4-bromo-2,3-dihydro-1H-inden-1-yl)-2-(methylamino)acetamide
CID 119773520
N-[(2R)-4-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutan-2-yl]cyclopentanecarboxamide
CID 95771818
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]cyclobutanecarboxamide
CID 47400512
4-bromo-N-ethyl-2,3-dihydro-1H-inden-1-amine
CID 63272138
1-(4-bromo-2,3-dihydro-1H-inden-1-yl)-3-[1-(3,4,5-trimethoxyphenyl)ethyl]urea
CID 86886139
N-[1-[(6,7-dimethyl-2,3-dihydro-1-benzofuran-3-yl)amino]-1-oxopropan-2-yl]cyclopentanecarboxamide
CID 155944309
2-amino-N-(4-bromo-2,3-dihydro-1H-inden-1-yl)-2-phenylpropanamide
CID 120591629
(2R)-2-amino-N-(4-fluoro-2,3-dihydro-1H-inden-1-yl)propanamide
CID 119302149
1-(4-amino-2,3-dihydro-1H-inden-1-yl)-3-propan-2-ylurea
CID 165476164

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]amino]-1-oxopropan-2-yl]cyclobutanecarboxamide?
The IUPAC name of N-[(2S)-1-[[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]amino]-1-oxopropan-2-yl]cyclobutanecarboxamide (CID 94728342) is N-[(2S)-1-[[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]amino]-1-oxopropan-2-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(2S)-1-[[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]amino]-1-oxopropan-2-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[(2S)-1-[[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]amino]-1-oxopropan-2-yl]cyclobutanecarboxamide is C[C@H](NC(=O)C1CCC1)C(=O)N[C@@H]1CCc2c(Br)cccc21.
What is the InChIKey of N-[(2S)-1-[[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]amino]-1-oxopropan-2-yl]cyclobutanecarboxamide?
The InChIKey is KJGKTGGTDBMOHP-ZUZCIYMTSA-N. The full InChI is InChI=1S/C17H21BrN2O2/c1-10(19-17(22)11-4-2-5-11)16(21)20-15-9-8-12-13(15)6-3-7-14(12)18/h3,6-7,10-11,15H,2,4-5,8-9H2,1H3,(H,19,22)(H,20,21)/t10-,15+/m0/s1.
What are the key properties of N-[(2S)-1-[[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]amino]-1-oxopropan-2-yl]cyclobutanecarboxamide?
N-[(2S)-1-[[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]amino]-1-oxopropan-2-yl]cyclobutanecarboxamide has a molecular weight of 365.27 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]amino]-1-oxopropan-2-yl]cyclobutanecarboxamide is sourced from PubChem (CID 94728342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).