4-[[3-[(S)-carboxy(morpholin-4-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid

C18H21N3O6 — CID 39036311

IUPAC4-[[3-[(S)-carboxy(morpholin-4-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCOCC3)c2c1
InChIInChI=1S/C18H21N3O6/c22-15(3-4-16(23)24)20-11-1-2-14-12(9-11)13(10-19-14)17(18(25)26)21-5-7-27-8-6-21/h1-2,9-10,17,19H,3-8H2,(H,20,22)(H,23,24)(H,25,26)/t17-/m0/s1
InChIKeyKQPKVMTVLJCDEU-KRWDZBQOSA-N
MW375.38 g/mol
LogP1.43
Rot. Bonds7

About 4-[[3-[(S)-carboxy(morpholin-4-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid

4-[[3-[(S)-carboxy(morpholin-4-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid (PubChem CID 39036311) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is 4-[[3-[(S)-carboxy(morpholin-4-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-[(S)-carboxy(morpholin-4-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
PubChem CID39036311
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Name4-[[3-[(S)-carboxy(morpholin-4-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCOCC3)c2c1
InChIInChI=1S/C18H21N3O6/c22-15(3-4-16(23)24)20-11-1-2-14-12(9-11)13(10-19-14)17(18(25)26)21-5-7-27-8-6-21/h1-2,9-10,17,19H,3-8H2,(H,20,22)(H,23,24)(H,25,26)/t17-/m0/s1
InChIKeyKQPKVMTVLJCDEU-KRWDZBQOSA-N
XLogP1.43
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[[3-[(S)-carboxy(morpholin-4-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
CID 45492779
4-[[3-[(R)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
CID 51720723
4-[[3-[(S)-carboxy-(4-ethylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 39044851
2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid
CID 45492375
4-[[3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 39045688
(2S)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-piperidin-1-ylacetic acid
CID 51721379
4-[[3-[(R)-carboxy-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
CID 98683439
4-[[3-[carboxy-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
CID 45491478
2-(5-acetamido-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
CID 42654926
4-[[3-[(S)-carboxy-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 39047715
4-[[3-[carboxy-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 42654248
4-[[3-[(S)-carboxy-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 39045617

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(S)-carboxy(morpholin-4-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-[(S)-carboxy(morpholin-4-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid (CID 39036311) is 4-[[3-[(S)-carboxy(morpholin-4-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-[(S)-carboxy(morpholin-4-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-[(S)-carboxy(morpholin-4-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCOCC3)c2c1.
What is the InChIKey of 4-[[3-[(S)-carboxy(morpholin-4-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid?
The InChIKey is KQPKVMTVLJCDEU-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21N3O6/c22-15(3-4-16(23)24)20-11-1-2-14-12(9-11)13(10-19-14)17(18(25)26)21-5-7-27-8-6-21/h1-2,9-10,17,19H,3-8H2,(H,20,22)(H,23,24)(H,25,26)/t17-/m0/s1.
What are the key properties of 4-[[3-[(S)-carboxy(morpholin-4-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid?
4-[[3-[(S)-carboxy(morpholin-4-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid has a molecular weight of 375.38 g/mol, XLogP of 1.43, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(S)-carboxy(morpholin-4-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 39036311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).