(2S)-2-(tert-butylamino)-1-(6-chloro-1H-indol-3-yl)-4,4-dimethylpentan-3-one

C19H27ClN2O — CID 177273359

IUPAC(2S)-2-(tert-butylamino)-1-(6-chloro-1H-indol-3-yl)-4,4-dimethylpentan-3-one
SMILESCC(C)(C)N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)C(C)(C)C
InChIInChI=1S/C19H27ClN2O/c1-18(2,3)17(23)16(22-19(4,5)6)9-12-11-21-15-10-13(20)7-8-14(12)15/h7-8,10-11,16,21-22H,9H2,1-6H3/t16-/m0/s1
InChIKeyOHDXDZQCYBKFSS-INIZCTEOSA-N
MW334.89 g/mol
LogP4.74
Rot. Bonds4

About (2S)-2-(tert-butylamino)-1-(6-chloro-1H-indol-3-yl)-4,4-dimethylpentan-3-one

(2S)-2-(tert-butylamino)-1-(6-chloro-1H-indol-3-yl)-4,4-dimethylpentan-3-one (PubChem CID 177273359) has the molecular formula C19H27ClN2O and a molecular weight of 334.89 g/mol. Its IUPAC name is (2S)-2-(tert-butylamino)-1-(6-chloro-1H-indol-3-yl)-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name(2S)-2-(tert-butylamino)-1-(6-chloro-1H-indol-3-yl)-4,4-dimethylpentan-3-one
PubChem CID177273359
Molecular FormulaC19H27ClN2O
Molecular Weight334.89 g/mol
Exact Mass334.18
IUPAC Name(2S)-2-(tert-butylamino)-1-(6-chloro-1H-indol-3-yl)-4,4-dimethylpentan-3-one
SMILESCC(C)(C)N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)C(C)(C)C
InChIInChI=1S/C19H27ClN2O/c1-18(2,3)17(23)16(22-19(4,5)6)9-12-11-21-15-10-13(20)7-8-14(12)15/h7-8,10-11,16,21-22H,9H2,1-6H3/t16-/m0/s1
InChIKeyOHDXDZQCYBKFSS-INIZCTEOSA-N
XLogP4.74
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.89
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2-(tert-butylamino)-1-(6-chloro-1H-indol-3-yl)-4,4-dimethylpentan-3-one with MolForge

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Related Compounds

(2S)-2-(tert-butylamino)-1-(6-fluoro-1H-indol-3-yl)-4,4-dimethylpentan-3-one
CID 171439337
3-(6-chloro-1H-indol-3-yl)-2-iodopropanoic acid
CID 121353891
2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid;ethane
CID 145142461
6-chloro-3-(2,2-dimethylpropyl)-1H-indole
CID 59153141
2-(6-chloro-1H-indol-3-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)acetamide
CID 111596477
2-(6-chloro-1H-indol-3-yl)-N-(4-chloro-2-methylphenyl)acetamide
CID 113209805
2-(6-chloro-1H-indol-3-yl)-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide
CID 111543131
N-[(6-chloro-1H-indol-3-yl)methyl]-3-methylpentan-3-amine
CID 106328237
[[(1R)-1-(4-nitrophenyl)ethyl]amino] (2S)-3-(6-chloro-1H-indol-3-yl)-2-formamidopropanoate
CID 88838053
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
methyl 2-[(2,5-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 75130384
2-[(4-chloro-2-fluorobenzoyl)amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid
CID 146075876

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(tert-butylamino)-1-(6-chloro-1H-indol-3-yl)-4,4-dimethylpentan-3-one?
The IUPAC name of (2S)-2-(tert-butylamino)-1-(6-chloro-1H-indol-3-yl)-4,4-dimethylpentan-3-one (CID 177273359) is (2S)-2-(tert-butylamino)-1-(6-chloro-1H-indol-3-yl)-4,4-dimethylpentan-3-one.
What is the SMILES notation for (2S)-2-(tert-butylamino)-1-(6-chloro-1H-indol-3-yl)-4,4-dimethylpentan-3-one?
The canonical SMILES for (2S)-2-(tert-butylamino)-1-(6-chloro-1H-indol-3-yl)-4,4-dimethylpentan-3-one is CC(C)(C)N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)C(C)(C)C.
What is the InChIKey of (2S)-2-(tert-butylamino)-1-(6-chloro-1H-indol-3-yl)-4,4-dimethylpentan-3-one?
The InChIKey is OHDXDZQCYBKFSS-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27ClN2O/c1-18(2,3)17(23)16(22-19(4,5)6)9-12-11-21-15-10-13(20)7-8-14(12)15/h7-8,10-11,16,21-22H,9H2,1-6H3/t16-/m0/s1.
What are the key properties of (2S)-2-(tert-butylamino)-1-(6-chloro-1H-indol-3-yl)-4,4-dimethylpentan-3-one?
(2S)-2-(tert-butylamino)-1-(6-chloro-1H-indol-3-yl)-4,4-dimethylpentan-3-one has a molecular weight of 334.89 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(tert-butylamino)-1-(6-chloro-1H-indol-3-yl)-4,4-dimethylpentan-3-one is sourced from PubChem (CID 177273359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).