methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate

C23H26N2O3 — CID 146503681

IUPACmethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C23H26N2O3/c1-28-22(26)20(13-15-7-3-2-4-8-15)24-23(27)25-21-18-11-5-9-16(18)14-17-10-6-12-19(17)21/h2-4,7-8,14,20H,5-6,9-13H2,1H3,(H2,24,25,27)
InChIKeyINCAQYZCPRUSCC-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.57
Rot. Bonds5

About methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate

methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate (PubChem CID 146503681) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate
PubChem CID146503681
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Namemethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C23H26N2O3/c1-28-22(26)20(13-15-7-3-2-4-8-15)24-23(27)25-21-18-11-5-9-16(18)14-17-10-6-12-19(17)21/h2-4,7-8,14,20H,5-6,9-13H2,1H3,(H2,24,25,27)
InChIKeyINCAQYZCPRUSCC-UHFFFAOYSA-N
XLogP3.57
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate with MolForge

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Related Compounds

(2S)-2-(cyclopentyloxycarbonylamino)-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 44266974
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoate
CID 135331060
methyl (2R)-3-(4-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)propanoate
CID 135331242
Propan-2-yl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)acetate
CID 135331246
Methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)acetate
CID 146503703
methyl (2R)-3-(3-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)propanoate
CID 146503710
Ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)acetate
CID 146503722
ethyl 2-(2,3,6,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-5-ylcarbamoylamino)acetate
CID 146503745
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate
CID 146503750
methyl (2S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate
CID 146558903
Methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-2-methylpropanoate
CID 162651443
Methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-phenylbutanoate
CID 162659475

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate?
The IUPAC name of methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate (CID 146503681) is methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate.
What is the SMILES notation for methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate?
The canonical SMILES for methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate?
The InChIKey is INCAQYZCPRUSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-28-22(26)20(13-15-7-3-2-4-8-15)24-23(27)25-21-18-11-5-9-16(18)14-17-10-6-12-19(17)21/h2-4,7-8,14,20H,5-6,9-13H2,1H3,(H2,24,25,27).
What are the key properties of methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate?
methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate has a molecular weight of 378.47 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate is sourced from PubChem (CID 146503681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).