3-azido-3-(1H-indol-3-yl)propanoic acid;cyclohexanamine

C17H23N5O2 — CID 139560078

IUPAC3-azido-3-(1H-indol-3-yl)propanoic acid;cyclohexanamine
SMILESNC1CCCCC1.[N-]=[N+]=NC(CC(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C11H10N4O2.C6H13N/c12-15-14-10(5-11(16)17)8-6-13-9-4-2-1-3-7(8)9;7-6-4-2-1-3-5-6/h1-4,6,10,13H,5H2,(H,16,17);6H,1-5,7H2
InChIKeyBXLCMFVRHSGRDS-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.27
Rot. Bonds4

About 3-azido-3-(1H-indol-3-yl)propanoic acid;cyclohexanamine

3-azido-3-(1H-indol-3-yl)propanoic acid;cyclohexanamine (PubChem CID 139560078) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-azido-3-(1H-indol-3-yl)propanoic acid;cyclohexanamine.

Molecular Properties

Compound Name3-azido-3-(1H-indol-3-yl)propanoic acid;cyclohexanamine
PubChem CID139560078
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name3-azido-3-(1H-indol-3-yl)propanoic acid;cyclohexanamine
SMILESNC1CCCCC1.[N-]=[N+]=NC(CC(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C11H10N4O2.C6H13N/c12-15-14-10(5-11(16)17)8-6-13-9-4-2-1-3-7(8)9;7-6-4-2-1-3-5-6/h1-4,6,10,13H,5H2,(H,16,17);6H,1-5,7H2
InChIKeyBXLCMFVRHSGRDS-UHFFFAOYSA-N
XLogP4.27
TPSA127.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

5-cyclohexyl-2-(1H-indol-3-yl)-4-oxopentanoic acid
CID 175403054
2-(1H-indol-3-yl)butanedioic acid
CID 588708
3-(1H-indol-3-yl)pentanoic acid
CID 12616752
(3S)-3-(1H-indol-3-yl)pentanoic acid
CID 7446864
3-(1-cyclohexylpropyl)-1H-indole
CID 174511167
3-(4-fluorophenyl)-3-(1H-indol-3-yl)propanoic acid
CID 3550541
5-fluoro-3-(1H-indol-3-yl)pentanoic acid
CID 175501351
benzyl (2S)-2-azido-3-(1H-indol-3-yl)propanoate
CID 11209404
(3R)-3-(1H-indol-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 34177615
(2R)-2-[acetyl(cyclohexylmethyl)amino]-4-cyclohexyl-3-(1H-indol-3-yl)-2-methylbutanoic acid
CID 22870669
4-amino-4-(1H-indol-3-yl)butanoic acid
CID 82614837
2-[acetyl(cyclopropyl)amino]-2-(1H-indol-3-yl)acetic acid
CID 83557663

Frequently Asked Questions

What is the IUPAC name of 3-azido-3-(1H-indol-3-yl)propanoic acid;cyclohexanamine?
The IUPAC name of 3-azido-3-(1H-indol-3-yl)propanoic acid;cyclohexanamine (CID 139560078) is 3-azido-3-(1H-indol-3-yl)propanoic acid;cyclohexanamine.
What is the SMILES notation for 3-azido-3-(1H-indol-3-yl)propanoic acid;cyclohexanamine?
The canonical SMILES for 3-azido-3-(1H-indol-3-yl)propanoic acid;cyclohexanamine is NC1CCCCC1.[N-]=[N+]=NC(CC(=O)O)c1c[nH]c2ccccc12.
What is the InChIKey of 3-azido-3-(1H-indol-3-yl)propanoic acid;cyclohexanamine?
The InChIKey is BXLCMFVRHSGRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2.C6H13N/c12-15-14-10(5-11(16)17)8-6-13-9-4-2-1-3-7(8)9;7-6-4-2-1-3-5-6/h1-4,6,10,13H,5H2,(H,16,17);6H,1-5,7H2.
What are the key properties of 3-azido-3-(1H-indol-3-yl)propanoic acid;cyclohexanamine?
3-azido-3-(1H-indol-3-yl)propanoic acid;cyclohexanamine has a molecular weight of 329.40 g/mol, XLogP of 4.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-3-(1H-indol-3-yl)propanoic acid;cyclohexanamine is sourced from PubChem (CID 139560078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).