4-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl]oxy]butanoic acid

C19H26N2O5 — CID 177224791

IUPAC4-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl]oxy]butanoic acid
SMILESCC(C)(C)OC(=O)NCCc1c[nH]c2ccc(OCCCC(=O)O)cc12
InChIInChI=1S/C19H26N2O5/c1-19(2,3)26-18(24)20-9-8-13-12-21-16-7-6-14(11-15(13)16)25-10-4-5-17(22)23/h6-7,11-12,21H,4-5,8-10H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyQGFQCCBHDJRJAE-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.48
Rot. Bonds8

About 4-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl]oxy]butanoic acid

4-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl]oxy]butanoic acid (PubChem CID 177224791) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl]oxy]butanoic acid.

Molecular Properties

Compound Name4-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl]oxy]butanoic acid
PubChem CID177224791
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name4-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl]oxy]butanoic acid
SMILESCC(C)(C)OC(=O)NCCc1c[nH]c2ccc(OCCCC(=O)O)cc12
InChIInChI=1S/C19H26N2O5/c1-19(2,3)26-18(24)20-9-8-13-12-21-16-7-6-14(11-15(13)16)25-10-4-5-17(22)23/h6-7,11-12,21H,4-5,8-10H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyQGFQCCBHDJRJAE-UHFFFAOYSA-N
XLogP3.48
TPSA100.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.48
H-Bond Donors ≤ 53
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-(5-prop-2-enoxy-1H-indol-3-yl)ethyl]carbamate
CID 57379273
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tert-butyl N-[2-[5-(benzenesulfonyl)-1H-indol-3-yl]ethyl]carbamate
CID 10135626
tert-butyl N-[2-[5-(4-benzoylphenyl)-1H-indol-3-yl]ethyl]carbamate
CID 70053183
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CID 160629194
tert-butyl N-[2-[2-(5-fluoro-1H-indol-3-yl)ethylamino]ethyl]carbamate
CID 67394852
N-[2-[7-[4-[[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy]butoxy]naphthalen-1-yl]ethyl]acetamide
CID 46888491
1-[2-[5-[2-[(2-chloro-4-pyridinyl)oxy]ethoxy]-1H-indol-3-yl]ethyl]-3-methylurea
CID 122698024
methyl N-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamate
CID 110731487
tert-butyl N-[2-[5-[[(2-methyl-1,2,4-triazol-3-yl)amino]methyl]-1H-indol-3-yl]ethyl]carbamate
CID 19970909
2-(5-butoxy-1H-indol-3-yl)acetic acid;methyl 2-(5-butoxy-1H-indol-3-yl)acetate
CID 158449887
5-[5-(2-bromoethoxy)-1H-indol-3-yl]pentan-2-one
CID 148521037

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl]oxy]butanoic acid?
The IUPAC name of 4-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl]oxy]butanoic acid (CID 177224791) is 4-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl]oxy]butanoic acid.
What is the SMILES notation for 4-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl]oxy]butanoic acid?
The canonical SMILES for 4-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl]oxy]butanoic acid is CC(C)(C)OC(=O)NCCc1c[nH]c2ccc(OCCCC(=O)O)cc12.
What is the InChIKey of 4-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl]oxy]butanoic acid?
The InChIKey is QGFQCCBHDJRJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-19(2,3)26-18(24)20-9-8-13-12-21-16-7-6-14(11-15(13)16)25-10-4-5-17(22)23/h6-7,11-12,21H,4-5,8-10H2,1-3H3,(H,20,24)(H,22,23).
What are the key properties of 4-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl]oxy]butanoic acid?
4-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl]oxy]butanoic acid has a molecular weight of 362.43 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl]oxy]butanoic acid is sourced from PubChem (CID 177224791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).