tert-butyl-[3-(4-cyano-1H-indol-3-yl)-1-hydrazinyl-1-oxopropan-2-yl]carbamic acid

C17H21N5O3 — CID 67349376

IUPACtert-butyl-[3-(4-cyano-1H-indol-3-yl)-1-hydrazinyl-1-oxopropan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C(Cc1c[nH]c2cccc(C#N)c12)C(=O)NN
InChIInChI=1S/C17H21N5O3/c1-17(2,3)22(16(24)25)13(15(23)21-19)7-11-9-20-12-6-4-5-10(8-18)14(11)12/h4-6,9,13,20H,7,19H2,1-3H3,(H,21,23)(H,24,25)
InChIKeyOXVDSJUGNJAVLT-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.72
Rot. Bonds4

About tert-butyl-[3-(4-cyano-1H-indol-3-yl)-1-hydrazinyl-1-oxopropan-2-yl]carbamic acid

tert-butyl-[3-(4-cyano-1H-indol-3-yl)-1-hydrazinyl-1-oxopropan-2-yl]carbamic acid (PubChem CID 67349376) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is tert-butyl-[3-(4-cyano-1H-indol-3-yl)-1-hydrazinyl-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[3-(4-cyano-1H-indol-3-yl)-1-hydrazinyl-1-oxopropan-2-yl]carbamic acid
PubChem CID67349376
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Nametert-butyl-[3-(4-cyano-1H-indol-3-yl)-1-hydrazinyl-1-oxopropan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C(Cc1c[nH]c2cccc(C#N)c12)C(=O)NN
InChIInChI=1S/C17H21N5O3/c1-17(2,3)22(16(24)25)13(15(23)21-19)7-11-9-20-12-6-4-5-10(8-18)14(11)12/h4-6,9,13,20H,7,19H2,1-3H3,(H,21,23)(H,24,25)
InChIKeyOXVDSJUGNJAVLT-UHFFFAOYSA-N
XLogP1.72
TPSA135.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-cyano-1H-indol-3-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 107918746
3-(2,2-dimethylpropanoyl)-1H-indole-4-carbonitrile
CID 107918562
tert-butyl N-[(1S)-2-(4-cyano-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate;tert-butyl N-[(1R)-2-(4-cyano-1H-indol-3-yl)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]carbamate
CID 158547820
2-amino-3-(4-ethynyl-1H-indol-3-yl)propanoic acid
CID 122499648
3-(3-aminopropyl)-1H-indole-4-carbonitrile
CID 57214331
(2S)-2-[acetyl(tert-butyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 90882540
3-[(2Z)-2-[2-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopent-2-en-1-ylidene]propyl]-1H-indole-4-carbonitrile
CID 132603716
tert-butyl-[(1S)-2-(1H-indol-3-yl)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]carbamic acid
CID 68786976
3-(1-methylcyclopentanecarbonyl)-1H-indole-4-carbonitrile
CID 107918637
methane;3-methyl-1H-indole-4-carbonitrile
CID 161218603
3-(4-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 46737429
3-(3-amino-4-methylbenzoyl)-1H-indole-4-carbonitrile
CID 107919650

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-(4-cyano-1H-indol-3-yl)-1-hydrazinyl-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[3-(4-cyano-1H-indol-3-yl)-1-hydrazinyl-1-oxopropan-2-yl]carbamic acid (CID 67349376) is tert-butyl-[3-(4-cyano-1H-indol-3-yl)-1-hydrazinyl-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[3-(4-cyano-1H-indol-3-yl)-1-hydrazinyl-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[3-(4-cyano-1H-indol-3-yl)-1-hydrazinyl-1-oxopropan-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)C(Cc1c[nH]c2cccc(C#N)c12)C(=O)NN.
What is the InChIKey of tert-butyl-[3-(4-cyano-1H-indol-3-yl)-1-hydrazinyl-1-oxopropan-2-yl]carbamic acid?
The InChIKey is OXVDSJUGNJAVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-17(2,3)22(16(24)25)13(15(23)21-19)7-11-9-20-12-6-4-5-10(8-18)14(11)12/h4-6,9,13,20H,7,19H2,1-3H3,(H,21,23)(H,24,25).
What are the key properties of tert-butyl-[3-(4-cyano-1H-indol-3-yl)-1-hydrazinyl-1-oxopropan-2-yl]carbamic acid?
tert-butyl-[3-(4-cyano-1H-indol-3-yl)-1-hydrazinyl-1-oxopropan-2-yl]carbamic acid has a molecular weight of 343.39 g/mol, XLogP of 1.72, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-(4-cyano-1H-indol-3-yl)-1-hydrazinyl-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 67349376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).