2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]quinoline-3-carboxylic acid

C21H17N3O4 — CID 45254944

IUPAC2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]quinoline-3-carboxylic acid
SMILESO=C(O)c1cc2ccccc2nc1N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C21H17N3O4/c25-20(26)15-9-12-5-1-3-7-16(12)23-19(15)24-18(21(27)28)10-13-11-22-17-8-4-2-6-14(13)17/h1-9,11,18,22H,10H2,(H,23,24)(H,25,26)(H,27,28)/t18-/m1/s1
InChIKeyASGUGOYBAHDSPL-GOSISDBHSA-N
MW375.38 g/mol
LogP3.52
Rot. Bonds6

About 2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]quinoline-3-carboxylic acid

2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]quinoline-3-carboxylic acid (PubChem CID 45254944) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is 2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]quinoline-3-carboxylic acid
PubChem CID45254944
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]quinoline-3-carboxylic acid
SMILESO=C(O)c1cc2ccccc2nc1N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C21H17N3O4/c25-20(26)15-9-12-5-1-3-7-16(12)23-19(15)24-18(21(27)28)10-13-11-22-17-8-4-2-6-14(13)17/h1-9,11,18,22H,10H2,(H,23,24)(H,25,26)(H,27,28)/t18-/m1/s1
InChIKeyASGUGOYBAHDSPL-GOSISDBHSA-N
XLogP3.52
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45256702
2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6,7-dichloroquinoline-3-carboxylic acid
CID 45254561
(2S)-3-(1H-indol-3-yl)-2-[(2-phenylquinazolin-4-yl)amino]propanoic acid
CID 24874502
3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]propanoic acid
CID 91964446
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
2-(diphenylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 4530624
(2R)-2-[(4,6-dinitro-2-pyridinyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 102373747
(2R)-2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 989880
(2S)-2-[[4-[2-[2-[2-[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylamino]-6-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 56668521
2-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 91965079
1H-indole;3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 174381341

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]quinoline-3-carboxylic acid?
The IUPAC name of 2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]quinoline-3-carboxylic acid (CID 45254944) is 2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]quinoline-3-carboxylic acid.
What is the SMILES notation for 2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]quinoline-3-carboxylic acid?
The canonical SMILES for 2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]quinoline-3-carboxylic acid is O=C(O)c1cc2ccccc2nc1N[C@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]quinoline-3-carboxylic acid?
The InChIKey is ASGUGOYBAHDSPL-GOSISDBHSA-N. The full InChI is InChI=1S/C21H17N3O4/c25-20(26)15-9-12-5-1-3-7-16(12)23-19(15)24-18(21(27)28)10-13-11-22-17-8-4-2-6-14(13)17/h1-9,11,18,22H,10H2,(H,23,24)(H,25,26)(H,27,28)/t18-/m1/s1.
What are the key properties of 2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]quinoline-3-carboxylic acid?
2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]quinoline-3-carboxylic acid has a molecular weight of 375.38 g/mol, XLogP of 3.52, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]quinoline-3-carboxylic acid is sourced from PubChem (CID 45254944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).