2-[1-(1H-indol-2-yl)ethenylamino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

C28H35N3O3 — CID 163861673

IUPAC2-[1-(1H-indol-2-yl)ethenylamino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
SMILESC=C(NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)c1cc2ccccc2[nH]1
InChIInChI=1S/C28H35N3O3/c1-20(26-19-23-7-2-3-8-25(23)31-26)30-27(28(32)33)18-22-9-11-24(12-10-22)34-17-5-4-6-21-13-15-29-16-14-21/h2-3,7-12,19,21,27,29-31H,1,4-6,13-18H2,(H,32,33)
InChIKeyKVCRWQBZCVBYDY-UHFFFAOYSA-N
MW461.61 g/mol
LogP4.97
Rot. Bonds12

About 2-[1-(1H-indol-2-yl)ethenylamino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

2-[1-(1H-indol-2-yl)ethenylamino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid (PubChem CID 163861673) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is 2-[1-(1H-indol-2-yl)ethenylamino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[1-(1H-indol-2-yl)ethenylamino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
PubChem CID163861673
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Name2-[1-(1H-indol-2-yl)ethenylamino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
SMILESC=C(NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)c1cc2ccccc2[nH]1
InChIInChI=1S/C28H35N3O3/c1-20(26-19-23-7-2-3-8-25(23)31-26)30-27(28(32)33)18-22-9-11-24(12-10-22)34-17-5-4-6-21-13-15-29-16-14-21/h2-3,7-12,19,21,27,29-31H,1,4-6,13-18H2,(H,32,33)
InChIKeyKVCRWQBZCVBYDY-UHFFFAOYSA-N
XLogP4.97
TPSA86.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 10322684
2-[[5-[2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoyl]oxy-1H-indole-2-carbonyl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 167020129
2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;hydrochloride
CID 70042858
(2S)-2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 146366024
bis(2-(methylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid);2-(methylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid
CID 54237098
(2S)-2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 146365812
3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-(1-sulfinopentylamino)propanoic acid
CID 59922506
(2S)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-[(3-sulfino-3H-indole-2-carbonyl)amino]propanoic acid
CID 163750315
(2S)-2-[[ethoxy-[2-(1H-indol-3-yl)ethoxy]phosphoryl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 126579719
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-phenyl-N-[1-[4-(4-piperidin-4-ylbutoxy)phenyl]propan-2-yl]propanamide
CID 20663624
ethyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoate
CID 170274231
(2R)-2-(butylsulfonylmethyl)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 46705425

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-indol-2-yl)ethenylamino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The IUPAC name of 2-[1-(1H-indol-2-yl)ethenylamino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid (CID 163861673) is 2-[1-(1H-indol-2-yl)ethenylamino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-[1-(1H-indol-2-yl)ethenylamino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The canonical SMILES for 2-[1-(1H-indol-2-yl)ethenylamino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid is C=C(NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)c1cc2ccccc2[nH]1.
What is the InChIKey of 2-[1-(1H-indol-2-yl)ethenylamino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The InChIKey is KVCRWQBZCVBYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-20(26-19-23-7-2-3-8-25(23)31-26)30-27(28(32)33)18-22-9-11-24(12-10-22)34-17-5-4-6-21-13-15-29-16-14-21/h2-3,7-12,19,21,27,29-31H,1,4-6,13-18H2,(H,32,33).
What are the key properties of 2-[1-(1H-indol-2-yl)ethenylamino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
2-[1-(1H-indol-2-yl)ethenylamino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid has a molecular weight of 461.61 g/mol, XLogP of 4.97, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-indol-2-yl)ethenylamino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid is sourced from PubChem (CID 163861673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).