acetic acid;(2R)-2-amino-3-(1H-indol-3-yl)-1-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]propan-1-one

C25H33N5O6 — CID 163335173

IUPACacetic acid;(2R)-2-amino-3-(1H-indol-3-yl)-1-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]propan-1-one
SMILESCC(=O)O.CC(=O)O.COc1ccc(N2CCN(C(=O)[C@H](N)Cc3c[nH]c4ccccc34)CC2)cn1
InChIInChI=1S/C21H25N5O2.2C2H4O2/c1-28-20-7-6-16(14-24-20)25-8-10-26(11-9-25)21(27)18(22)12-15-13-23-19-5-3-2-4-17(15)19;2*1-2(3)4/h2-7,13-14,18,23H,8-12,22H2,1H3;2*1H3,(H,3,4)/t18-;;/m1../s1
InChIKeyBVEMZAUXBXCHIU-JPKZNVRTSA-N
MW499.57 g/mol
LogP1.97
Rot. Bonds5

About acetic acid;(2R)-2-amino-3-(1H-indol-3-yl)-1-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]propan-1-one

acetic acid;(2R)-2-amino-3-(1H-indol-3-yl)-1-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]propan-1-one (PubChem CID 163335173) has the molecular formula C25H33N5O6 and a molecular weight of 499.57 g/mol. Its IUPAC name is acetic acid;(2R)-2-amino-3-(1H-indol-3-yl)-1-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Nameacetic acid;(2R)-2-amino-3-(1H-indol-3-yl)-1-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]propan-1-one
PubChem CID163335173
Molecular FormulaC25H33N5O6
Molecular Weight499.57 g/mol
Exact Mass499.24
IUPAC Nameacetic acid;(2R)-2-amino-3-(1H-indol-3-yl)-1-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]propan-1-one
SMILESCC(=O)O.CC(=O)O.COc1ccc(N2CCN(C(=O)[C@H](N)Cc3c[nH]c4ccccc34)CC2)cn1
InChIInChI=1S/C21H25N5O2.2C2H4O2/c1-28-20-7-6-16(14-24-20)25-8-10-26(11-9-25)21(27)18(22)12-15-13-23-19-5-3-2-4-17(15)19;2*1-2(3)4/h2-7,13-14,18,23H,8-12,22H2,1H3;2*1H3,(H,3,4)/t18-;;/m1../s1
InChIKeyBVEMZAUXBXCHIU-JPKZNVRTSA-N
XLogP1.97
TPSA162.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze acetic acid;(2R)-2-amino-3-(1H-indol-3-yl)-1-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-3-(1H-indol-3-yl)-1-[4-(2-methoxyacetyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119956430
(2S)-2-amino-1-(azocan-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 119955806
(2S)-2-amino-3-(1H-indol-3-yl)-1-piperidin-1-ylpropan-1-one
CID 770507
N-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]methyl]acetamide;hydrochloride
CID 119956947
(2S)-2-amino-3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 22691497
(2S)-2-amino-1-(4-ethylpiperidin-1-yl)-3-(1H-indol-3-yl)propan-1-one;hydrochloride
CID 119956827
(2S)-2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride
CID 119957177
(2S)-2-amino-3-(1H-indol-3-yl)-1-(3-methoxypiperidin-1-yl)propan-1-one
CID 119956655
(2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 107217230
(2S)-2-amino-3-(1H-indol-3-yl)-1-[3-(methoxymethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119957336
(2S)-2-amino-3-(1H-indol-3-yl)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 106313879
1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 119956056

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2R)-2-amino-3-(1H-indol-3-yl)-1-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]propan-1-one?
The IUPAC name of acetic acid;(2R)-2-amino-3-(1H-indol-3-yl)-1-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]propan-1-one (CID 163335173) is acetic acid;(2R)-2-amino-3-(1H-indol-3-yl)-1-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for acetic acid;(2R)-2-amino-3-(1H-indol-3-yl)-1-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for acetic acid;(2R)-2-amino-3-(1H-indol-3-yl)-1-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]propan-1-one is CC(=O)O.CC(=O)O.COc1ccc(N2CCN(C(=O)[C@H](N)Cc3c[nH]c4ccccc34)CC2)cn1.
What is the InChIKey of acetic acid;(2R)-2-amino-3-(1H-indol-3-yl)-1-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]propan-1-one?
The InChIKey is BVEMZAUXBXCHIU-JPKZNVRTSA-N. The full InChI is InChI=1S/C21H25N5O2.2C2H4O2/c1-28-20-7-6-16(14-24-20)25-8-10-26(11-9-25)21(27)18(22)12-15-13-23-19-5-3-2-4-17(15)19;2*1-2(3)4/h2-7,13-14,18,23H,8-12,22H2,1H3;2*1H3,(H,3,4)/t18-;;/m1../s1.
What are the key properties of acetic acid;(2R)-2-amino-3-(1H-indol-3-yl)-1-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]propan-1-one?
acetic acid;(2R)-2-amino-3-(1H-indol-3-yl)-1-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]propan-1-one has a molecular weight of 499.57 g/mol, XLogP of 1.97, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2R)-2-amino-3-(1H-indol-3-yl)-1-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 163335173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).