2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6,7-dichloroquinoline-3-carboxylic acid

C21H15Cl2N3O4 — CID 45254561

IUPAC2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6,7-dichloroquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)c(Cl)cc2nc1N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C21H15Cl2N3O4/c22-14-6-10-5-13(20(27)28)19(25-17(10)8-15(14)23)26-18(21(29)30)7-11-9-24-16-4-2-1-3-12(11)16/h1-6,8-9,18,24H,7H2,(H,25,26)(H,27,28)(H,29,30)/t18-/m1/s1
InChIKeyBOLFZJCCTANGHW-GOSISDBHSA-N
MW444.27 g/mol
LogP4.83
Rot. Bonds6

About 2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6,7-dichloroquinoline-3-carboxylic acid

2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6,7-dichloroquinoline-3-carboxylic acid (PubChem CID 45254561) has the molecular formula C21H15Cl2N3O4 and a molecular weight of 444.27 g/mol. Its IUPAC name is 2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6,7-dichloroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6,7-dichloroquinoline-3-carboxylic acid
PubChem CID45254561
Molecular FormulaC21H15Cl2N3O4
Molecular Weight444.27 g/mol
Exact Mass443.04
IUPAC Name2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6,7-dichloroquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)c(Cl)cc2nc1N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C21H15Cl2N3O4/c22-14-6-10-5-13(20(27)28)19(25-17(10)8-15(14)23)26-18(21(29)30)7-11-9-24-16-4-2-1-3-12(11)16/h1-6,8-9,18,24H,7H2,(H,25,26)(H,27,28)(H,29,30)/t18-/m1/s1
InChIKeyBOLFZJCCTANGHW-GOSISDBHSA-N
XLogP4.83
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.27
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6,7-dichloroquinoline-3-carboxylic acid with MolForge

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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]quinoline-3-carboxylic acid
CID 45254944
(2S)-3-(1H-indol-3-yl)-2-[(2-phenylquinazolin-4-yl)amino]propanoic acid
CID 24874502
(2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 2304951
3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]propanoic acid
CID 91964446
2-[[2-(2,6-dichlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19785881
(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
(2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 45339906
2-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 123880409
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
(2S)-2-[3-(2-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 41119859

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6,7-dichloroquinoline-3-carboxylic acid?
The IUPAC name of 2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6,7-dichloroquinoline-3-carboxylic acid (CID 45254561) is 2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6,7-dichloroquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6,7-dichloroquinoline-3-carboxylic acid?
The canonical SMILES for 2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6,7-dichloroquinoline-3-carboxylic acid is O=C(O)c1cc2cc(Cl)c(Cl)cc2nc1N[C@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6,7-dichloroquinoline-3-carboxylic acid?
The InChIKey is BOLFZJCCTANGHW-GOSISDBHSA-N. The full InChI is InChI=1S/C21H15Cl2N3O4/c22-14-6-10-5-13(20(27)28)19(25-17(10)8-15(14)23)26-18(21(29)30)7-11-9-24-16-4-2-1-3-12(11)16/h1-6,8-9,18,24H,7H2,(H,25,26)(H,27,28)(H,29,30)/t18-/m1/s1.
What are the key properties of 2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6,7-dichloroquinoline-3-carboxylic acid?
2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6,7-dichloroquinoline-3-carboxylic acid has a molecular weight of 444.27 g/mol, XLogP of 4.83, 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]-6,7-dichloroquinoline-3-carboxylic acid is sourced from PubChem (CID 45254561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).