(2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propanamide

C16H20N6O — CID 91797596

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
SMILESCn1ncnc1CCNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C16H20N6O/c1-22-15(20-10-21-22)6-7-18-16(23)13(17)8-11-9-19-14-5-3-2-4-12(11)14/h2-5,9-10,13,19H,6-8,17H2,1H3,(H,18,23)/t13-/m0/s1
InChIKeyCMJZRVRCEKJUGE-ZDUSSCGKSA-N
MW312.38 g/mol
LogP0.53
Rot. Bonds6

About (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propanamide

(2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propanamide (PubChem CID 91797596) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
PubChem CID91797596
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
SMILESCn1ncnc1CCNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C16H20N6O/c1-22-15(20-10-21-22)6-7-18-16(23)13(17)8-11-9-19-14-5-3-2-4-12(11)14/h2-5,9-10,13,19H,6-8,17H2,1H3,(H,18,23)/t13-/m0/s1
InChIKeyCMJZRVRCEKJUGE-ZDUSSCGKSA-N
XLogP0.53
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide;hydrochloride
CID 119957671
(2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide
CID 138706600
(2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2-methylphenyl)ethyl]propanamide
CID 119956073
(2S)-2-amino-N-(3-amino-3-oxopropyl)-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 119956375
(2S)-2-amino-3-(1H-indol-3-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide;hydrochloride
CID 119956973
(2R)-2-amino-N-(3-hydroxybutyl)-3-(1H-indol-3-yl)propanamide
CID 104910912
(2S)-2-amino-3-(1H-indol-3-yl)-N-(2-pyridin-3-ylethyl)propanamide
CID 22689997
(2R)-2-amino-3-(1H-indol-3-yl)-N-pent-3-ynylpropanamide
CID 104911059
2-amino-N-butyl-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 75973820
(2R)-2-amino-3-(1H-indol-3-yl)-N-(2-methoxyethyl)propanamide
CID 83324335
2-amino-N-(5-hydroxypentyl)-3-(1H-indol-3-yl)propanamide
CID 107317776
5-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]pentylcarbamic acid
CID 91013760

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propanamide?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propanamide (CID 91797596) is (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propanamide is Cn1ncnc1CCNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propanamide?
The InChIKey is CMJZRVRCEKJUGE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N6O/c1-22-15(20-10-21-22)6-7-18-16(23)13(17)8-11-9-19-14-5-3-2-4-12(11)14/h2-5,9-10,13,19H,6-8,17H2,1H3,(H,18,23)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propanamide?
(2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propanamide has a molecular weight of 312.38 g/mol, XLogP of 0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propanamide is sourced from PubChem (CID 91797596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).