1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-7-carboxylic acid

C17H22N2O4 — CID 70163739

IUPAC1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-7-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCn1ccc2cccc(C(=O)O)c21
InChIInChI=1S/C17H22N2O4/c1-17(2,3)23-16(22)18-9-5-10-19-11-8-12-6-4-7-13(14(12)19)15(20)21/h4,6-8,11H,5,9-10H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyKPCZCVZQJFLBGI-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.25
Rot. Bonds5

About 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-7-carboxylic acid

1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-7-carboxylic acid (PubChem CID 70163739) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-7-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-7-carboxylic acid
PubChem CID70163739
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-7-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCn1ccc2cccc(C(=O)O)c21
InChIInChI=1S/C17H22N2O4/c1-17(2,3)23-16(22)18-9-5-10-19-11-8-12-6-4-7-13(14(12)19)15(20)21/h4,6-8,11H,5,9-10H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyKPCZCVZQJFLBGI-UHFFFAOYSA-N
XLogP3.25
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111341670
tert-butyl N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate
CID 141299270
2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
CID 134353591
tert-butyl N-[3-(5-nitroindol-1-yl)propyl]carbamate
CID 129185889
methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxoisoquinoline-7-carboxylate
CID 67282042
methyl 1-[2-(methylamino)ethyl]indole-7-carboxylate
CID 70935780
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid
CID 162788168
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phthalic acid
CID 67230375
tert-butyl 3-(7-chloroindol-1-yl)propanoate
CID 103474201
2-[[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamoyl]benzoic acid
CID 54757131
methyl 2-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylate
CID 135308475
tert-butyl N-(3-pyrazol-1-ylpropyl)carbamate
CID 69176267

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-7-carboxylic acid?
The IUPAC name of 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-7-carboxylic acid (CID 70163739) is 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-7-carboxylic acid.
What is the SMILES notation for 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-7-carboxylic acid?
The canonical SMILES for 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-7-carboxylic acid is CC(C)(C)OC(=O)NCCCn1ccc2cccc(C(=O)O)c21.
What is the InChIKey of 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-7-carboxylic acid?
The InChIKey is KPCZCVZQJFLBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-17(2,3)23-16(22)18-9-5-10-19-11-8-12-6-4-7-13(14(12)19)15(20)21/h4,6-8,11H,5,9-10H2,1-3H3,(H,18,22)(H,20,21).
What are the key properties of 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-7-carboxylic acid?
1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-7-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-7-carboxylic acid is sourced from PubChem (CID 70163739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).