(2S)-2-amino-3-(1H-indol-3-yl)-N-[4-(2H-tetrazol-5-yloxy)phenyl]propanamide

C18H17N7O2 — CID 131941131

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)-N-[4-(2H-tetrazol-5-yloxy)phenyl]propanamide
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Oc2nn[nH]n2)cc1
InChIInChI=1S/C18H17N7O2/c19-15(9-11-10-20-16-4-2-1-3-14(11)16)17(26)21-12-5-7-13(8-6-12)27-18-22-24-25-23-18/h1-8,10,15,20H,9,19H2,(H,21,26)(H,22,23,24,25)/t15-/m0/s1
InChIKeySAODTXREEGLMNH-HNNXBMFYSA-N
MW363.38 g/mol
LogP1.98
Rot. Bonds6

About (2S)-2-amino-3-(1H-indol-3-yl)-N-[4-(2H-tetrazol-5-yloxy)phenyl]propanamide

(2S)-2-amino-3-(1H-indol-3-yl)-N-[4-(2H-tetrazol-5-yloxy)phenyl]propanamide (PubChem CID 131941131) has the molecular formula C18H17N7O2 and a molecular weight of 363.38 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)-N-[4-(2H-tetrazol-5-yloxy)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)-N-[4-(2H-tetrazol-5-yloxy)phenyl]propanamide
PubChem CID131941131
Molecular FormulaC18H17N7O2
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)-N-[4-(2H-tetrazol-5-yloxy)phenyl]propanamide
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Oc2nn[nH]n2)cc1
InChIInChI=1S/C18H17N7O2/c19-15(9-11-10-20-16-4-2-1-3-14(11)16)17(26)21-12-5-7-13(8-6-12)27-18-22-24-25-23-18/h1-8,10,15,20H,9,19H2,(H,21,26)(H,22,23,24,25)/t15-/m0/s1
InChIKeySAODTXREEGLMNH-HNNXBMFYSA-N
XLogP1.98
TPSA134.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-N-[4-(2H-tetrazol-5-yloxy)phenyl]propanamide?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-N-[4-(2H-tetrazol-5-yloxy)phenyl]propanamide (CID 131941131) is (2S)-2-amino-3-(1H-indol-3-yl)-N-[4-(2H-tetrazol-5-yloxy)phenyl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)-N-[4-(2H-tetrazol-5-yloxy)phenyl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)-N-[4-(2H-tetrazol-5-yloxy)phenyl]propanamide is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Oc2nn[nH]n2)cc1.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)-N-[4-(2H-tetrazol-5-yloxy)phenyl]propanamide?
The InChIKey is SAODTXREEGLMNH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17N7O2/c19-15(9-11-10-20-16-4-2-1-3-14(11)16)17(26)21-12-5-7-13(8-6-12)27-18-22-24-25-23-18/h1-8,10,15,20H,9,19H2,(H,21,26)(H,22,23,24,25)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)-N-[4-(2H-tetrazol-5-yloxy)phenyl]propanamide?
(2S)-2-amino-3-(1H-indol-3-yl)-N-[4-(2H-tetrazol-5-yloxy)phenyl]propanamide has a molecular weight of 363.38 g/mol, XLogP of 1.98, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-indol-3-yl)-N-[4-(2H-tetrazol-5-yloxy)phenyl]propanamide is sourced from PubChem (CID 131941131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).