(2S)-2-amino-3-(1H-indol-3-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one

C20H28N4O — CID 119958014

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC(N2CCCC2)C1
InChIInChI=1S/C20H28N4O/c21-18(12-15-13-22-19-8-2-1-7-17(15)19)20(25)24-11-5-6-16(14-24)23-9-3-4-10-23/h1-2,7-8,13,16,18,22H,3-6,9-12,14,21H2/t16?,18-/m0/s1
InChIKeyGEBLVWYPOOGNCX-DAFXYXGESA-N
MW340.47 g/mol
LogP2.12
Rot. Bonds4

About (2S)-2-amino-3-(1H-indol-3-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one

(2S)-2-amino-3-(1H-indol-3-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one (PubChem CID 119958014) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
PubChem CID119958014
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC(N2CCCC2)C1
InChIInChI=1S/C20H28N4O/c21-18(12-15-13-22-19-8-2-1-7-17(15)19)20(25)24-11-5-6-16(14-24)23-9-3-4-10-23/h1-2,7-8,13,16,18,22H,3-6,9-12,14,21H2/t16?,18-/m0/s1
InChIKeyGEBLVWYPOOGNCX-DAFXYXGESA-N
XLogP2.12
TPSA65.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(2S)-2-amino-3-(1H-indol-3-yl)-1-(3-methoxypiperidin-1-yl)propan-1-one
CID 119956655
2-(1H-indol-3-yl)-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]ethanone
CID 95712165
(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-(4-propan-2-ylazepan-1-yl)propan-1-one;hydrochloride
CID 119957426
(2S)-2-amino-3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 22691497
1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 119956056
(2S)-2-amino-1-(4-ethylpiperidin-1-yl)-3-(1H-indol-3-yl)propan-1-one;hydrochloride
CID 119956827
(2S)-2-amino-1-[2-(hydroxymethyl)morpholin-4-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride
CID 119957331
(2S)-2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride
CID 119957177

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one (CID 119958014) is (2S)-2-amino-3-(1H-indol-3-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC(N2CCCC2)C1.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one?
The InChIKey is GEBLVWYPOOGNCX-DAFXYXGESA-N. The full InChI is InChI=1S/C20H28N4O/c21-18(12-15-13-22-19-8-2-1-7-17(15)19)20(25)24-11-5-6-16(14-24)23-9-3-4-10-23/h1-2,7-8,13,16,18,22H,3-6,9-12,14,21H2/t16?,18-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one?
(2S)-2-amino-3-(1H-indol-3-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one has a molecular weight of 340.47 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-indol-3-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 119958014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).