(2-aminoacetyl) 3-[(2R)-2-aminopropyl]indole-1-carboxylate

C14H17N3O3 — CID 173274623

IUPAC(2-aminoacetyl) 3-[(2R)-2-aminopropyl]indole-1-carboxylate
SMILESC[C@@H](N)Cc1cn(C(=O)OC(=O)CN)c2ccccc12
InChIInChI=1S/C14H17N3O3/c1-9(16)6-10-8-17(14(19)20-13(18)7-15)12-5-3-2-4-11(10)12/h2-5,8-9H,6-7,15-16H2,1H3/t9-/m1/s1
InChIKeyMTOFLNXNEHVHNA-SECBINFHSA-N
MW275.31 g/mol
LogP1.00
Rot. Bonds3

About (2-aminoacetyl) 3-[(2R)-2-aminopropyl]indole-1-carboxylate

(2-aminoacetyl) 3-[(2R)-2-aminopropyl]indole-1-carboxylate (PubChem CID 173274623) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is (2-aminoacetyl) 3-[(2R)-2-aminopropyl]indole-1-carboxylate.

Molecular Properties

Compound Name(2-aminoacetyl) 3-[(2R)-2-aminopropyl]indole-1-carboxylate
PubChem CID173274623
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name(2-aminoacetyl) 3-[(2R)-2-aminopropyl]indole-1-carboxylate
SMILESC[C@@H](N)Cc1cn(C(=O)OC(=O)CN)c2ccccc12
InChIInChI=1S/C14H17N3O3/c1-9(16)6-10-8-17(14(19)20-13(18)7-15)12-5-3-2-4-11(10)12/h2-5,8-9H,6-7,15-16H2,1H3/t9-/m1/s1
InChIKeyMTOFLNXNEHVHNA-SECBINFHSA-N
XLogP1.00
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

amino 3-[(2R)-2-aminopropyl]indole-1-carboxylate
CID 57120614
methyl 2-[3-(2-aminopropyl)indol-1-yl]acetate
CID 170891361
3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2S)-2-(methylamino)propanoic acid
CID 90205467
3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid
CID 88609118
methyl 3-(aminomethyl)indole-1-carboxylate
CID 155065457
tert-butyl 3-[(2S)-3-amino-2-methyl-3-oxopropyl]indole-1-carboxylate
CID 134493069
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120
tert-butyl formate;tert-butyl 3-(2-methylpropyl)indole-1-carboxylate
CID 142373045
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate
CID 155637501
(2S)-2-amino-3-[1-[(2S,3S)-2-amino-3-methylpentanoyl]indol-3-yl]propanoic acid
CID 57263152
2-(1-methoxycarbonylindol-3-yl)acetic acid
CID 58375530

Frequently Asked Questions

What is the IUPAC name of (2-aminoacetyl) 3-[(2R)-2-aminopropyl]indole-1-carboxylate?
The IUPAC name of (2-aminoacetyl) 3-[(2R)-2-aminopropyl]indole-1-carboxylate (CID 173274623) is (2-aminoacetyl) 3-[(2R)-2-aminopropyl]indole-1-carboxylate.
What is the SMILES notation for (2-aminoacetyl) 3-[(2R)-2-aminopropyl]indole-1-carboxylate?
The canonical SMILES for (2-aminoacetyl) 3-[(2R)-2-aminopropyl]indole-1-carboxylate is C[C@@H](N)Cc1cn(C(=O)OC(=O)CN)c2ccccc12.
What is the InChIKey of (2-aminoacetyl) 3-[(2R)-2-aminopropyl]indole-1-carboxylate?
The InChIKey is MTOFLNXNEHVHNA-SECBINFHSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9(16)6-10-8-17(14(19)20-13(18)7-15)12-5-3-2-4-11(10)12/h2-5,8-9H,6-7,15-16H2,1H3/t9-/m1/s1.
What are the key properties of (2-aminoacetyl) 3-[(2R)-2-aminopropyl]indole-1-carboxylate?
(2-aminoacetyl) 3-[(2R)-2-aminopropyl]indole-1-carboxylate has a molecular weight of 275.31 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminoacetyl) 3-[(2R)-2-aminopropyl]indole-1-carboxylate is sourced from PubChem (CID 173274623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).