(2S)-2-amino-3,3-dimethyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]butanamide;dihydrochloride

C17H29Cl2N3O — CID 119868408

IUPAC(2S)-2-amino-3,3-dimethyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]butanamide;dihydrochloride
SMILESCC1Cc2ccccc2N1CCNC(=O)[C@@H](N)C(C)(C)C.Cl.Cl
InChIInChI=1S/C17H27N3O.2ClH/c1-12-11-13-7-5-6-8-14(13)20(12)10-9-19-16(21)15(18)17(2,3)4;;/h5-8,12,15H,9-11,18H2,1-4H3,(H,19,21);2*1H/t12?,15-;;/m1../s1
InChIKeyJPNVBSVJVFQWIR-SWEFTRPJSA-N
MW362.35 g/mol
LogP2.77
Rot. Bonds4

About (2S)-2-amino-3,3-dimethyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]butanamide;dihydrochloride

(2S)-2-amino-3,3-dimethyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]butanamide;dihydrochloride (PubChem CID 119868408) has the molecular formula C17H29Cl2N3O and a molecular weight of 362.35 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]butanamide;dihydrochloride
PubChem CID119868408
Molecular FormulaC17H29Cl2N3O
Molecular Weight362.35 g/mol
Exact Mass361.17
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]butanamide;dihydrochloride
SMILESCC1Cc2ccccc2N1CCNC(=O)[C@@H](N)C(C)(C)C.Cl.Cl
InChIInChI=1S/C17H27N3O.2ClH/c1-12-11-13-7-5-6-8-14(13)20(12)10-9-19-16(21)15(18)17(2,3)4;;/h5-8,12,15H,9-11,18H2,1-4H3,(H,19,21);2*1H/t12?,15-;;/m1../s1
InChIKeyJPNVBSVJVFQWIR-SWEFTRPJSA-N
XLogP2.77
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-2-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]propanamide;dihydrochloride
CID 119868382
2-tert-butylsulfanyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]acetamide
CID 60599554
1-(3-hydroxybutyl)-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]urea
CID 111337321
N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]pyrrolidine-1-carboxamide
CID 155947049
2-(2-fluorophenyl)-2-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]propanamide
CID 60616325
2-(carbamoylamino)-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-methylsulfanylbutanamide
CID 60599449
trans-(1R,3R)-3-amino-N-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethyl]cyclopentane-1-carboxamide
CID 124688900
cis-(1R,3S)-3-amino-N-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethyl]cyclopentane-1-carboxamide
CID 125120867
1-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-(2-methylpropyl)guanidine
CID 111088779
4-(2-methyl-2,3-dihydroindol-1-yl)butanamide
CID 82040812
1-methyl-N-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethyl]-2-oxopyridine-4-carboxamide
CID 95235616
4-hydroxy-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]pyrrolidine-2-carboxamide
CID 119868403

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]butanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]butanamide;dihydrochloride (CID 119868408) is (2S)-2-amino-3,3-dimethyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]butanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]butanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]butanamide;dihydrochloride is CC1Cc2ccccc2N1CCNC(=O)[C@@H](N)C(C)(C)C.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]butanamide;dihydrochloride?
The InChIKey is JPNVBSVJVFQWIR-SWEFTRPJSA-N. The full InChI is InChI=1S/C17H27N3O.2ClH/c1-12-11-13-7-5-6-8-14(13)20(12)10-9-19-16(21)15(18)17(2,3)4;;/h5-8,12,15H,9-11,18H2,1-4H3,(H,19,21);2*1H/t12?,15-;;/m1../s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]butanamide;dihydrochloride?
(2S)-2-amino-3,3-dimethyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]butanamide;dihydrochloride has a molecular weight of 362.35 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]butanamide;dihydrochloride is sourced from PubChem (CID 119868408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).