but-2-enedioic acid;(2S)-1-(6-morpholin-4-yl-2,3-dihydroindol-1-yl)propan-2-amine

C19H27N3O5 — CID 70159458

IUPACbut-2-enedioic acid;(2S)-1-(6-morpholin-4-yl-2,3-dihydroindol-1-yl)propan-2-amine
SMILESC[C@H](N)CN1CCc2ccc(N3CCOCC3)cc21.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H23N3O.C4H4O4/c1-12(16)11-18-5-4-13-2-3-14(10-15(13)18)17-6-8-19-9-7-17;5-3(6)1-2-4(7)8/h2-3,10,12H,4-9,11,16H2,1H3;1-2H,(H,5,6)(H,7,8)/t12-;/m0./s1
InChIKeyBUFFYUGQPWNUTO-YDALLXLXSA-N
MW377.44 g/mol
LogP0.94
Rot. Bonds5

About but-2-enedioic acid;(2S)-1-(6-morpholin-4-yl-2,3-dihydroindol-1-yl)propan-2-amine

but-2-enedioic acid;(2S)-1-(6-morpholin-4-yl-2,3-dihydroindol-1-yl)propan-2-amine (PubChem CID 70159458) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is but-2-enedioic acid;(2S)-1-(6-morpholin-4-yl-2,3-dihydroindol-1-yl)propan-2-amine.

Molecular Properties

Compound Namebut-2-enedioic acid;(2S)-1-(6-morpholin-4-yl-2,3-dihydroindol-1-yl)propan-2-amine
PubChem CID70159458
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Namebut-2-enedioic acid;(2S)-1-(6-morpholin-4-yl-2,3-dihydroindol-1-yl)propan-2-amine
SMILESC[C@H](N)CN1CCc2ccc(N3CCOCC3)cc21.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H23N3O.C4H4O4/c1-12(16)11-18-5-4-13-2-3-14(10-15(13)18)17-6-8-19-9-7-17;5-3(6)1-2-4(7)8/h2-3,10,12H,4-9,11,16H2,1H3;1-2H,(H,5,6)(H,7,8)/t12-;/m0./s1
InChIKeyBUFFYUGQPWNUTO-YDALLXLXSA-N
XLogP0.94
TPSA116.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;(2S)-1-(6-morpholin-4-yl-2,3-dihydroindol-1-yl)propan-2-amine?
The IUPAC name of but-2-enedioic acid;(2S)-1-(6-morpholin-4-yl-2,3-dihydroindol-1-yl)propan-2-amine (CID 70159458) is but-2-enedioic acid;(2S)-1-(6-morpholin-4-yl-2,3-dihydroindol-1-yl)propan-2-amine.
What is the SMILES notation for but-2-enedioic acid;(2S)-1-(6-morpholin-4-yl-2,3-dihydroindol-1-yl)propan-2-amine?
The canonical SMILES for but-2-enedioic acid;(2S)-1-(6-morpholin-4-yl-2,3-dihydroindol-1-yl)propan-2-amine is C[C@H](N)CN1CCc2ccc(N3CCOCC3)cc21.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;(2S)-1-(6-morpholin-4-yl-2,3-dihydroindol-1-yl)propan-2-amine?
The InChIKey is BUFFYUGQPWNUTO-YDALLXLXSA-N. The full InChI is InChI=1S/C15H23N3O.C4H4O4/c1-12(16)11-18-5-4-13-2-3-14(10-15(13)18)17-6-8-19-9-7-17;5-3(6)1-2-4(7)8/h2-3,10,12H,4-9,11,16H2,1H3;1-2H,(H,5,6)(H,7,8)/t12-;/m0./s1.
What are the key properties of but-2-enedioic acid;(2S)-1-(6-morpholin-4-yl-2,3-dihydroindol-1-yl)propan-2-amine?
but-2-enedioic acid;(2S)-1-(6-morpholin-4-yl-2,3-dihydroindol-1-yl)propan-2-amine has a molecular weight of 377.44 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;(2S)-1-(6-morpholin-4-yl-2,3-dihydroindol-1-yl)propan-2-amine is sourced from PubChem (CID 70159458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).