ethyl 5-butoxy-2,3-dihydro-1H-indole-2-carboxylate

C15H21NO3 — CID 66821777

IUPACethyl 5-butoxy-2,3-dihydro-1H-indole-2-carboxylate
SMILESCCCCOc1ccc2c(c1)CC(C(=O)OCC)N2
InChIInChI=1S/C15H21NO3/c1-3-5-8-19-12-6-7-13-11(9-12)10-14(16-13)15(17)18-4-2/h6-7,9,14,16H,3-5,8,10H2,1-2H3
InChIKeyACQVDBYFCPZMGR-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.77
Rot. Bonds6

About ethyl 5-butoxy-2,3-dihydro-1H-indole-2-carboxylate

ethyl 5-butoxy-2,3-dihydro-1H-indole-2-carboxylate (PubChem CID 66821777) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is ethyl 5-butoxy-2,3-dihydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-butoxy-2,3-dihydro-1H-indole-2-carboxylate
PubChem CID66821777
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nameethyl 5-butoxy-2,3-dihydro-1H-indole-2-carboxylate
SMILESCCCCOc1ccc2c(c1)CC(C(=O)OCC)N2
InChIInChI=1S/C15H21NO3/c1-3-5-8-19-12-6-7-13-11(9-12)10-14(16-13)15(17)18-4-2/h6-7,9,14,16H,3-5,8,10H2,1-2H3
InChIKeyACQVDBYFCPZMGR-UHFFFAOYSA-N
XLogP2.77
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-butoxy-2,3-dihydro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-butoxy-2,3-dihydro-1H-indole-2-carboxylate (CID 66821777) is ethyl 5-butoxy-2,3-dihydro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-butoxy-2,3-dihydro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-butoxy-2,3-dihydro-1H-indole-2-carboxylate is CCCCOc1ccc2c(c1)CC(C(=O)OCC)N2.
What is the InChIKey of ethyl 5-butoxy-2,3-dihydro-1H-indole-2-carboxylate?
The InChIKey is ACQVDBYFCPZMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-5-8-19-12-6-7-13-11(9-12)10-14(16-13)15(17)18-4-2/h6-7,9,14,16H,3-5,8,10H2,1-2H3.
What are the key properties of ethyl 5-butoxy-2,3-dihydro-1H-indole-2-carboxylate?
ethyl 5-butoxy-2,3-dihydro-1H-indole-2-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-butoxy-2,3-dihydro-1H-indole-2-carboxylate is sourced from PubChem (CID 66821777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).