(2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid

C21H16ClN3O4 — CID 73292541

IUPAC(2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1nc(Cl)c2ccccc2c1O
InChIInChI=1S/C21H16ClN3O4/c22-19-14-7-2-1-6-13(14)18(26)17(25-19)20(27)24-16(21(28)29)9-11-10-23-15-8-4-3-5-12(11)15/h1-8,10,16,23,26H,9H2,(H,24,27)(H,28,29)/t16-/m0/s1
InChIKeyPVDFWPDMZYPBMH-INIZCTEOSA-N
MW409.83 g/mol
LogP3.50
Rot. Bonds5

About (2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 73292541) has the molecular formula C21H16ClN3O4 and a molecular weight of 409.83 g/mol. Its IUPAC name is (2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID73292541
Molecular FormulaC21H16ClN3O4
Molecular Weight409.83 g/mol
Exact Mass409.08
IUPAC Name(2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1nc(Cl)c2ccccc2c1O
InChIInChI=1S/C21H16ClN3O4/c22-19-14-7-2-1-6-13(14)18(26)17(25-19)20(27)24-16(21(28)29)9-11-10-23-15-8-4-3-5-12(11)15/h1-8,10,16,23,26H,9H2,(H,24,27)(H,28,29)/t16-/m0/s1
InChIKeyPVDFWPDMZYPBMH-INIZCTEOSA-N
XLogP3.50
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid (CID 73292541) is (2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid is O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1nc(Cl)c2ccccc2c1O.
What is the InChIKey of (2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is PVDFWPDMZYPBMH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H16ClN3O4/c22-19-14-7-2-1-6-13(14)18(26)17(25-19)20(27)24-16(21(28)29)9-11-10-23-15-8-4-3-5-12(11)15/h1-8,10,16,23,26H,9H2,(H,24,27)(H,28,29)/t16-/m0/s1.
What are the key properties of (2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 409.83 g/mol, XLogP of 3.50, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 73292541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).