2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid

C24H33N5O5 — CID 45492375

IUPAC2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid
SMILESCC(C)C(=O)Nc1ccc2[nH]cc(C(C(=O)O)N3CCN(CC(=O)N4CCOCC4)CC3)c2c1
InChIInChI=1S/C24H33N5O5/c1-16(2)23(31)26-17-3-4-20-18(13-17)19(14-25-20)22(24(32)33)29-7-5-27(6-8-29)15-21(30)28-9-11-34-12-10-28/h3-4,13-14,16,22,25H,5-12,15H2,1-2H3,(H,26,31)(H,32,33)
InChIKeyWCMRAMOAVRKTLG-UHFFFAOYSA-N
MW471.56 g/mol
LogP1.36
Rot. Bonds7

About 2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid

2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid (PubChem CID 45492375) has the molecular formula C24H33N5O5 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid
PubChem CID45492375
Molecular FormulaC24H33N5O5
Molecular Weight471.56 g/mol
Exact Mass471.25
IUPAC Name2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid
SMILESCC(C)C(=O)Nc1ccc2[nH]cc(C(C(=O)O)N3CCN(CC(=O)N4CCOCC4)CC3)c2c1
InChIInChI=1S/C24H33N5O5/c1-16(2)23(31)26-17-3-4-20-18(13-17)19(14-25-20)22(24(32)33)29-7-5-27(6-8-29)15-21(30)28-9-11-34-12-10-28/h3-4,13-14,16,22,25H,5-12,15H2,1-2H3,(H,26,31)(H,32,33)
InChIKeyWCMRAMOAVRKTLG-UHFFFAOYSA-N
XLogP1.36
TPSA118.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45493997
2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45493793
(2S)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid
CID 29140768
(2S)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-piperidin-1-ylacetic acid
CID 51721379
(2R)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
CID 51720202
1-[(S)-carboxy-[5-(2-methylpropanoylamino)-1H-indol-3-yl]methyl]piperidine-4-carboxylic acid
CID 51719201
2-(4-ethylpiperazin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45494828
2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42650374
(2R)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetic acid
CID 29140537
4-[[3-[(S)-carboxy(morpholin-4-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
CID 39036311
(2S)-2-(4-benzylpiperidin-1-yl)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51716854
(2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51720090

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid (CID 45492375) is 2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid is CC(C)C(=O)Nc1ccc2[nH]cc(C(C(=O)O)N3CCN(CC(=O)N4CCOCC4)CC3)c2c1.
What is the InChIKey of 2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid?
The InChIKey is WCMRAMOAVRKTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O5/c1-16(2)23(31)26-17-3-4-20-18(13-17)19(14-25-20)22(24(32)33)29-7-5-27(6-8-29)15-21(30)28-9-11-34-12-10-28/h3-4,13-14,16,22,25H,5-12,15H2,1-2H3,(H,26,31)(H,32,33).
What are the key properties of 2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid?
2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid has a molecular weight of 471.56 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 45492375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).