(2R,4S)-5,7-dichloro-4-(2,3-dihydroindole-1-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

C19H17Cl2N3O3 — CID 15168540

IUPAC(2R,4S)-5,7-dichloro-4-(2,3-dihydroindole-1-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H](NC(=O)N2CCc3ccccc32)c2c(Cl)cc(Cl)cc2N1
InChIInChI=1S/C19H17Cl2N3O3/c20-11-7-12(21)17-13(8-11)22-15(18(25)26)9-14(17)23-19(27)24-6-5-10-3-1-2-4-16(10)24/h1-4,7-8,14-15,22H,5-6,9H2,(H,23,27)(H,25,26)/t14-,15+/m0/s1
InChIKeyDVRSJXGXYYNCGL-LSDHHAIUSA-N
MW406.27 g/mol
LogP4.08
Rot. Bonds2

About (2R,4S)-5,7-dichloro-4-(2,3-dihydroindole-1-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

(2R,4S)-5,7-dichloro-4-(2,3-dihydroindole-1-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (PubChem CID 15168540) has the molecular formula C19H17Cl2N3O3 and a molecular weight of 406.27 g/mol. Its IUPAC name is (2R,4S)-5,7-dichloro-4-(2,3-dihydroindole-1-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-5,7-dichloro-4-(2,3-dihydroindole-1-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
PubChem CID15168540
Molecular FormulaC19H17Cl2N3O3
Molecular Weight406.27 g/mol
Exact Mass405.06
IUPAC Name(2R,4S)-5,7-dichloro-4-(2,3-dihydroindole-1-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H](NC(=O)N2CCc3ccccc32)c2c(Cl)cc(Cl)cc2N1
InChIInChI=1S/C19H17Cl2N3O3/c20-11-7-12(21)17-13(8-11)22-15(18(25)26)9-14(17)23-19(27)24-6-5-10-3-1-2-4-16(10)24/h1-4,7-8,14-15,22H,5-6,9H2,(H,23,27)(H,25,26)/t14-,15+/m0/s1
InChIKeyDVRSJXGXYYNCGL-LSDHHAIUSA-N
XLogP4.08
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-5,7-dichloro-4-(2,3-dihydroindole-1-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of (2R,4S)-5,7-dichloro-4-(2,3-dihydroindole-1-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (CID 15168540) is (2R,4S)-5,7-dichloro-4-(2,3-dihydroindole-1-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-5,7-dichloro-4-(2,3-dihydroindole-1-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for (2R,4S)-5,7-dichloro-4-(2,3-dihydroindole-1-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is O=C(O)[C@H]1C[C@H](NC(=O)N2CCc3ccccc32)c2c(Cl)cc(Cl)cc2N1.
What is the InChIKey of (2R,4S)-5,7-dichloro-4-(2,3-dihydroindole-1-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is DVRSJXGXYYNCGL-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H17Cl2N3O3/c20-11-7-12(21)17-13(8-11)22-15(18(25)26)9-14(17)23-19(27)24-6-5-10-3-1-2-4-16(10)24/h1-4,7-8,14-15,22H,5-6,9H2,(H,23,27)(H,25,26)/t14-,15+/m0/s1.
What are the key properties of (2R,4S)-5,7-dichloro-4-(2,3-dihydroindole-1-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
(2R,4S)-5,7-dichloro-4-(2,3-dihydroindole-1-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 406.27 g/mol, XLogP of 4.08, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-5,7-dichloro-4-(2,3-dihydroindole-1-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 15168540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).