(4S)-4-(methylamino)-5-(1H-pyrrolo[3,2-c]pyridin-3-yl)pent-1-en-3-one

C13H15N3O — CID 178131520

IUPAC(4S)-4-(methylamino)-5-(1H-pyrrolo[3,2-c]pyridin-3-yl)pent-1-en-3-one
SMILESC=CC(=O)[C@H](Cc1c[nH]c2ccncc12)NC
InChIInChI=1S/C13H15N3O/c1-3-13(17)12(14-2)6-9-7-16-11-4-5-15-8-10(9)11/h3-5,7-8,12,14,16H,1,6H2,2H3/t12-/m0/s1
InChIKeyURWRLQOQXYXNBC-LBPRGKRZSA-N
MW229.28 g/mol
LogP1.45
Rot. Bonds5

About (4S)-4-(methylamino)-5-(1H-pyrrolo[3,2-c]pyridin-3-yl)pent-1-en-3-one

(4S)-4-(methylamino)-5-(1H-pyrrolo[3,2-c]pyridin-3-yl)pent-1-en-3-one (PubChem CID 178131520) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is (4S)-4-(methylamino)-5-(1H-pyrrolo[3,2-c]pyridin-3-yl)pent-1-en-3-one.

Molecular Properties

Compound Name(4S)-4-(methylamino)-5-(1H-pyrrolo[3,2-c]pyridin-3-yl)pent-1-en-3-one
PubChem CID178131520
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name(4S)-4-(methylamino)-5-(1H-pyrrolo[3,2-c]pyridin-3-yl)pent-1-en-3-one
SMILESC=CC(=O)[C@H](Cc1c[nH]c2ccncc12)NC
InChIInChI=1S/C13H15N3O/c1-3-13(17)12(14-2)6-9-7-16-11-4-5-15-8-10(9)11/h3-5,7-8,12,14,16H,1,6H2,2H3/t12-/m0/s1
InChIKeyURWRLQOQXYXNBC-LBPRGKRZSA-N
XLogP1.45
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;4-(5-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one
CID 145087627
ethane;4-(5-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one
CID 145087532
tert-butyl (2S)-2-amino-3-(1H-pyrrolo[3,2-c]pyridin-3-yl)propanoate
CID 171338077
ethane;3-(1H-indol-3-yl)-N-methyl-2-(methylamino)propanamide
CID 144733138
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
(3S)-4-(6-hydroxy-1H-indol-3-yl)-3-(methylamino)butan-2-one
CID 176706878
tert-butyl N-[(2S)-1-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-3-yl)propan-2-yl]carbamate
CID 177310309
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl 3-(5-hydroxy-1H-indol-3-yl)-2-(methylamino)propanoate;hydrochloride
CID 69317062
N-[4-amino-3,4-dioxo-1-(1H-pyrrolo[3,2-c]pyridin-3-yl)butan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide
CID 153386083
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
1-(1H-pyrrolo[3,2-c]pyridin-3-yl)butan-1-one
CID 102626397

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(methylamino)-5-(1H-pyrrolo[3,2-c]pyridin-3-yl)pent-1-en-3-one?
The IUPAC name of (4S)-4-(methylamino)-5-(1H-pyrrolo[3,2-c]pyridin-3-yl)pent-1-en-3-one (CID 178131520) is (4S)-4-(methylamino)-5-(1H-pyrrolo[3,2-c]pyridin-3-yl)pent-1-en-3-one.
What is the SMILES notation for (4S)-4-(methylamino)-5-(1H-pyrrolo[3,2-c]pyridin-3-yl)pent-1-en-3-one?
The canonical SMILES for (4S)-4-(methylamino)-5-(1H-pyrrolo[3,2-c]pyridin-3-yl)pent-1-en-3-one is C=CC(=O)[C@H](Cc1c[nH]c2ccncc12)NC.
What is the InChIKey of (4S)-4-(methylamino)-5-(1H-pyrrolo[3,2-c]pyridin-3-yl)pent-1-en-3-one?
The InChIKey is URWRLQOQXYXNBC-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15N3O/c1-3-13(17)12(14-2)6-9-7-16-11-4-5-15-8-10(9)11/h3-5,7-8,12,14,16H,1,6H2,2H3/t12-/m0/s1.
What are the key properties of (4S)-4-(methylamino)-5-(1H-pyrrolo[3,2-c]pyridin-3-yl)pent-1-en-3-one?
(4S)-4-(methylamino)-5-(1H-pyrrolo[3,2-c]pyridin-3-yl)pent-1-en-3-one has a molecular weight of 229.28 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(methylamino)-5-(1H-pyrrolo[3,2-c]pyridin-3-yl)pent-1-en-3-one is sourced from PubChem (CID 178131520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).