4-[[3-[carboxy-[carboxymethyl(methyl)amino]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid

C17H19N3O7 — CID 42655821

IUPAC4-[[3-[carboxy-[carboxymethyl(methyl)amino]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
SMILESCN(CC(=O)O)C(C(=O)O)c1c[nH]c2cc(NC(=O)CCC(=O)O)ccc12
InChIInChI=1S/C17H19N3O7/c1-20(8-15(24)25)16(17(26)27)11-7-18-12-6-9(2-3-10(11)12)19-13(21)4-5-14(22)23/h2-3,6-7,16,18H,4-5,8H2,1H3,(H,19,21)(H,22,23)(H,24,25)(H,26,27)
InChIKeyDMVUOUWSQWIKPU-UHFFFAOYSA-N
MW377.35 g/mol
LogP1.11
Rot. Bonds9

About 4-[[3-[carboxy-[carboxymethyl(methyl)amino]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid

4-[[3-[carboxy-[carboxymethyl(methyl)amino]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid (PubChem CID 42655821) has the molecular formula C17H19N3O7 and a molecular weight of 377.35 g/mol. Its IUPAC name is 4-[[3-[carboxy-[carboxymethyl(methyl)amino]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-[carboxy-[carboxymethyl(methyl)amino]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
PubChem CID42655821
Molecular FormulaC17H19N3O7
Molecular Weight377.35 g/mol
Exact Mass377.12
IUPAC Name4-[[3-[carboxy-[carboxymethyl(methyl)amino]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
SMILESCN(CC(=O)O)C(C(=O)O)c1c[nH]c2cc(NC(=O)CCC(=O)O)ccc12
InChIInChI=1S/C17H19N3O7/c1-20(8-15(24)25)16(17(26)27)11-7-18-12-6-9(2-3-10(11)12)19-13(21)4-5-14(22)23/h2-3,6-7,16,18H,4-5,8H2,1H3,(H,19,21)(H,22,23)(H,24,25)(H,26,27)
InChIKeyDMVUOUWSQWIKPU-UHFFFAOYSA-N
XLogP1.11
TPSA160.03 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 51.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 4-[[3-[carboxy-[carboxymethyl(methyl)amino]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[3-[(S)-carboxy-(4-ethylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 39044851
4-[[3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 39045688
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-[(S)-carboxy-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 39045617
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(morpholin-4-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
CID 39036311
4-[[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
CID 45492779
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
4-(1H-indol-5-ylamino)-4-oxobutanoic acid
CID 54867490
4-[[3-[(R)-carboxy-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl]-1H-indol-5-yl]amino]-4-oxobutanoic acid
CID 51720723
4-[4-[(dimethylamino)methyl]anilino]-4-oxobutanoic acid
CID 54868215

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[carboxy-[carboxymethyl(methyl)amino]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-[carboxy-[carboxymethyl(methyl)amino]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid (CID 42655821) is 4-[[3-[carboxy-[carboxymethyl(methyl)amino]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-[carboxy-[carboxymethyl(methyl)amino]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-[carboxy-[carboxymethyl(methyl)amino]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid is CN(CC(=O)O)C(C(=O)O)c1c[nH]c2cc(NC(=O)CCC(=O)O)ccc12.
What is the InChIKey of 4-[[3-[carboxy-[carboxymethyl(methyl)amino]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid?
The InChIKey is DMVUOUWSQWIKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O7/c1-20(8-15(24)25)16(17(26)27)11-7-18-12-6-9(2-3-10(11)12)19-13(21)4-5-14(22)23/h2-3,6-7,16,18H,4-5,8H2,1H3,(H,19,21)(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 4-[[3-[carboxy-[carboxymethyl(methyl)amino]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid?
4-[[3-[carboxy-[carboxymethyl(methyl)amino]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid has a molecular weight of 377.35 g/mol, XLogP of 1.11, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[carboxy-[carboxymethyl(methyl)amino]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 42655821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).