methyl 3-[2-(butanoylamino)ethyl]-2,3-dihydro-1H-indene-5-carboxylate

C17H23NO3 — CID 22922688

IUPACmethyl 3-[2-(butanoylamino)ethyl]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCCCC(=O)NCCC1CCc2ccc(C(=O)OC)cc21
InChIInChI=1S/C17H23NO3/c1-3-4-16(19)18-10-9-13-6-5-12-7-8-14(11-15(12)13)17(20)21-2/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,18,19)
InChIKeyWCYSXHALLIXNIC-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.81
Rot. Bonds6

About methyl 3-[2-(butanoylamino)ethyl]-2,3-dihydro-1H-indene-5-carboxylate

methyl 3-[2-(butanoylamino)ethyl]-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 22922688) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is methyl 3-[2-(butanoylamino)ethyl]-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(butanoylamino)ethyl]-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID22922688
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Namemethyl 3-[2-(butanoylamino)ethyl]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCCCC(=O)NCCC1CCc2ccc(C(=O)OC)cc21
InChIInChI=1S/C17H23NO3/c1-3-4-16(19)18-10-9-13-6-5-12-7-8-14(11-15(12)13)17(20)21-2/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,18,19)
InChIKeyWCYSXHALLIXNIC-UHFFFAOYSA-N
XLogP2.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)ethyl]butanamide
CID 22922665
N-[2-[(1R)-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]butanamide
CID 67629054
N-[2-(6-methyl-2,3-dihydro-1H-inden-1-yl)ethyl]propanamide
CID 143796011
N-[2-(6-propoxy-2,3-dihydro-1H-inden-1-yl)ethyl]propanamide
CID 10912753
methyl (3R)-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 155905494
N-[2-[(1S)-6-methoxy-2,3-dihydro-1H-inden-1-yl]ethyl]-2-oxopropanamide
CID 142703369
methyl 3-(methylamino)-2,3-dihydro-1H-indene-5-carboxylate
CID 59505320
N-[2-[(1S)-6-methoxy-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpropanamide
CID 54317020
methyl 2-propyl-1,2,3,4-tetrahydroquinoline-7-carboxylate
CID 86099354
methyl (3R)-3-(propan-2-ylamino)-2,3-dihydro-1H-indene-5-carboxylate
CID 66805276
methyl (3R)-3-(cyclopentanecarbonylamino)-2,3-dihydro-1H-indene-5-carboxylate
CID 66805415
ethyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate
CID 66825919

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(butanoylamino)ethyl]-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of methyl 3-[2-(butanoylamino)ethyl]-2,3-dihydro-1H-indene-5-carboxylate (CID 22922688) is methyl 3-[2-(butanoylamino)ethyl]-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for methyl 3-[2-(butanoylamino)ethyl]-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for methyl 3-[2-(butanoylamino)ethyl]-2,3-dihydro-1H-indene-5-carboxylate is CCCC(=O)NCCC1CCc2ccc(C(=O)OC)cc21.
What is the InChIKey of methyl 3-[2-(butanoylamino)ethyl]-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is WCYSXHALLIXNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-3-4-16(19)18-10-9-13-6-5-12-7-8-14(11-15(12)13)17(20)21-2/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,18,19).
What are the key properties of methyl 3-[2-(butanoylamino)ethyl]-2,3-dihydro-1H-indene-5-carboxylate?
methyl 3-[2-(butanoylamino)ethyl]-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(butanoylamino)ethyl]-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 22922688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).