(2R)-2-amino-1-[(3S)-3-[(dimethylamino)methyl]-6-fluoro-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)propan-1-one

C23H27FN4O — CID 70104903

IUPAC(2R)-2-amino-1-[(3S)-3-[(dimethylamino)methyl]-6-fluoro-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)propan-1-one
SMILESCN(C)C[C@@H]1Cc2cc(F)ccc2N(C(=O)[C@H](N)Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C23H27FN4O/c1-27(2)13-15-9-16-10-18(24)7-8-22(16)28(14-15)23(29)20(25)11-17-12-26-21-6-4-3-5-19(17)21/h3-8,10,12,15,20,26H,9,11,13-14,25H2,1-2H3/t15-,20+/m0/s1
InChIKeySVRBFUDDXZOSHC-MGPUTAFESA-N
MW394.49 g/mol
LogP2.94
Rot. Bonds5

About (2R)-2-amino-1-[(3S)-3-[(dimethylamino)methyl]-6-fluoro-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)propan-1-one

(2R)-2-amino-1-[(3S)-3-[(dimethylamino)methyl]-6-fluoro-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)propan-1-one (PubChem CID 70104903) has the molecular formula C23H27FN4O and a molecular weight of 394.49 g/mol. Its IUPAC name is (2R)-2-amino-1-[(3S)-3-[(dimethylamino)methyl]-6-fluoro-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[(3S)-3-[(dimethylamino)methyl]-6-fluoro-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)propan-1-one
PubChem CID70104903
Molecular FormulaC23H27FN4O
Molecular Weight394.49 g/mol
Exact Mass394.22
IUPAC Name(2R)-2-amino-1-[(3S)-3-[(dimethylamino)methyl]-6-fluoro-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)propan-1-one
SMILESCN(C)C[C@@H]1Cc2cc(F)ccc2N(C(=O)[C@H](N)Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C23H27FN4O/c1-27(2)13-15-9-16-10-18(24)7-8-22(16)28(14-15)23(29)20(25)11-17-12-26-21-6-4-3-5-19(17)21/h3-8,10,12,15,20,26H,9,11,13-14,25H2,1-2H3/t15-,20+/m0/s1
InChIKeySVRBFUDDXZOSHC-MGPUTAFESA-N
XLogP2.94
TPSA65.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-1-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 20712075
(2R)-2-amino-1-[(3S)-5-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 70106714
N-[(2R)-1-[(3R)-3-[(dimethylamino)methyl]-6-fluoro-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 70103413
N-[(2R)-1-[(3R)-3-[(dimethylamino)methyl]-6-fluoro-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-1-carboxamide
CID 70104718
N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-fluorophenoxy)piperidine-1-carboxamide
CID 70106133
1-acetyl-N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 70107047
N-[(2R)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-phenylbutanamide
CID 59976393
N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]propanamide
CID 70106932
N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-phenoxypiperidine-1-carboxamide
CID 70103731
1-benzoyl-N-[(2R)-1-[(3R)-3-[(dimethylamino)methyl]-6-methoxy-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 70199423
1-benzoyl-N-[1-[(3S)-3-[(dimethylamino)methyl]-6-methoxy-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 70237067
benzyl N-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]carbamate
CID 18333089

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[(3S)-3-[(dimethylamino)methyl]-6-fluoro-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)propan-1-one?
The IUPAC name of (2R)-2-amino-1-[(3S)-3-[(dimethylamino)methyl]-6-fluoro-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)propan-1-one (CID 70104903) is (2R)-2-amino-1-[(3S)-3-[(dimethylamino)methyl]-6-fluoro-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)propan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[(3S)-3-[(dimethylamino)methyl]-6-fluoro-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)propan-1-one?
The canonical SMILES for (2R)-2-amino-1-[(3S)-3-[(dimethylamino)methyl]-6-fluoro-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)propan-1-one is CN(C)C[C@@H]1Cc2cc(F)ccc2N(C(=O)[C@H](N)Cc2c[nH]c3ccccc23)C1.
What is the InChIKey of (2R)-2-amino-1-[(3S)-3-[(dimethylamino)methyl]-6-fluoro-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)propan-1-one?
The InChIKey is SVRBFUDDXZOSHC-MGPUTAFESA-N. The full InChI is InChI=1S/C23H27FN4O/c1-27(2)13-15-9-16-10-18(24)7-8-22(16)28(14-15)23(29)20(25)11-17-12-26-21-6-4-3-5-19(17)21/h3-8,10,12,15,20,26H,9,11,13-14,25H2,1-2H3/t15-,20+/m0/s1.
What are the key properties of (2R)-2-amino-1-[(3S)-3-[(dimethylamino)methyl]-6-fluoro-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)propan-1-one?
(2R)-2-amino-1-[(3S)-3-[(dimethylamino)methyl]-6-fluoro-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)propan-1-one has a molecular weight of 394.49 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[(3S)-3-[(dimethylamino)methyl]-6-fluoro-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 70104903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).