(2S)-2-[(2,4-dichlorophenyl)methylazaniumyl]-3-(1H-indol-3-yl)propanoate

C18H16Cl2N2O2 — CID 51987499

IUPAC(2S)-2-[(2,4-dichlorophenyl)methylazaniumyl]-3-(1H-indol-3-yl)propanoate
SMILESO=C([O-])[C@H](Cc1c[nH]c2ccccc12)[NH2+]Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl2N2O2/c19-13-6-5-11(15(20)8-13)9-22-17(18(23)24)7-12-10-21-16-4-2-1-3-14(12)16/h1-6,8,10,17,21-22H,7,9H2,(H,23,24)/t17-/m0/s1
InChIKeyJFKOKZXGVDKOEF-KRWDZBQOSA-N
MW363.24 g/mol
LogP1.90
Rot. Bonds6

About (2S)-2-[(2,4-dichlorophenyl)methylazaniumyl]-3-(1H-indol-3-yl)propanoate

(2S)-2-[(2,4-dichlorophenyl)methylazaniumyl]-3-(1H-indol-3-yl)propanoate (PubChem CID 51987499) has the molecular formula C18H16Cl2N2O2 and a molecular weight of 363.24 g/mol. Its IUPAC name is (2S)-2-[(2,4-dichlorophenyl)methylazaniumyl]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name(2S)-2-[(2,4-dichlorophenyl)methylazaniumyl]-3-(1H-indol-3-yl)propanoate
PubChem CID51987499
Molecular FormulaC18H16Cl2N2O2
Molecular Weight363.24 g/mol
Exact Mass362.06
IUPAC Name(2S)-2-[(2,4-dichlorophenyl)methylazaniumyl]-3-(1H-indol-3-yl)propanoate
SMILESO=C([O-])[C@H](Cc1c[nH]c2ccccc12)[NH2+]Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl2N2O2/c19-13-6-5-11(15(20)8-13)9-22-17(18(23)24)7-12-10-21-16-4-2-1-3-14(12)16/h1-6,8,10,17,21-22H,7,9H2,(H,23,24)/t17-/m0/s1
InChIKeyJFKOKZXGVDKOEF-KRWDZBQOSA-N
XLogP1.90
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(2,4-dichlorophenyl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]urea
CID 108989626
(2S)-2-hydroxy-3-(1H-indol-3-yl)propanoate
CID 6920148
(2S)-2-acetamido-N-[(2,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 35806397
[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]-oxidoazanium
CID 141482049
3-(2,4-dichlorophenyl)-N'-[2-(1H-indol-3-yl)acetyl]propanehydrazide
CID 35681432
(2S)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987444
(2R)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987446
tris((2S)-2-amino-3-(1H-indol-3-yl)propanoate);chromium(3+)
CID 172797922
2-(dihydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 75107009
(2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 45266744
(2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
CID 7033653
methyl 2-[(2,4-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 3111811

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dichlorophenyl)methylazaniumyl]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of (2S)-2-[(2,4-dichlorophenyl)methylazaniumyl]-3-(1H-indol-3-yl)propanoate (CID 51987499) is (2S)-2-[(2,4-dichlorophenyl)methylazaniumyl]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for (2S)-2-[(2,4-dichlorophenyl)methylazaniumyl]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for (2S)-2-[(2,4-dichlorophenyl)methylazaniumyl]-3-(1H-indol-3-yl)propanoate is O=C([O-])[C@H](Cc1c[nH]c2ccccc12)[NH2+]Cc1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-2-[(2,4-dichlorophenyl)methylazaniumyl]-3-(1H-indol-3-yl)propanoate?
The InChIKey is JFKOKZXGVDKOEF-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H16Cl2N2O2/c19-13-6-5-11(15(20)8-13)9-22-17(18(23)24)7-12-10-21-16-4-2-1-3-14(12)16/h1-6,8,10,17,21-22H,7,9H2,(H,23,24)/t17-/m0/s1.
What are the key properties of (2S)-2-[(2,4-dichlorophenyl)methylazaniumyl]-3-(1H-indol-3-yl)propanoate?
(2S)-2-[(2,4-dichlorophenyl)methylazaniumyl]-3-(1H-indol-3-yl)propanoate has a molecular weight of 363.24 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-dichlorophenyl)methylazaniumyl]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 51987499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).