ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate

C21H28N2O4 — CID 91140939

IUPACethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
SMILESCCOC(=O)Cn1c2c(c3ccccc31)CC(NC(=O)OC(C)(C)C)CC2
InChIInChI=1S/C21H28N2O4/c1-5-26-19(24)13-23-17-9-7-6-8-15(17)16-12-14(10-11-18(16)23)22-20(25)27-21(2,3)4/h6-9,14H,5,10-13H2,1-4H3,(H,22,25)
InChIKeyZRNITUDDUSGKCF-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.59
Rot. Bonds4

About ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate

ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate (PubChem CID 91140939) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
PubChem CID91140939
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Nameethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
SMILESCCOC(=O)Cn1c2c(c3ccccc31)CC(NC(=O)OC(C)(C)C)CC2
InChIInChI=1S/C21H28N2O4/c1-5-26-19(24)13-23-17-9-7-6-8-15(17)16-12-14(10-11-18(16)23)22-20(25)27-21(2,3)4/h6-9,14H,5,10-13H2,1-4H3,(H,22,25)
InChIKeyZRNITUDDUSGKCF-UHFFFAOYSA-N
XLogP3.59
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(3R)-3-(benzylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123158809
ethyl 2-[(3R)-3-[(2-thiophen-2-ylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123944472
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 66811845
ethyl 2-(3-methylsulfonyloxy-1,2,3,4-tetrahydrocarbazol-9-yl)acetate
CID 59487227
2-[(3R)-3-benzamido-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812101
ethyl 2-[(3S)-6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 90717454
2-[3-(3-methylbutanoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811578
2-[3-(butylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811492
ethyl 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate
CID 141187924
ethyl 2-[(3R)-3-[[2-(3-chlorophenoxy)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123498838
3-[1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881495
ethyl 2-[(3S)-3-[3-(1H-benzimidazol-2-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123584407

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
The IUPAC name of ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate (CID 91140939) is ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate is CCOC(=O)Cn1c2c(c3ccccc31)CC(NC(=O)OC(C)(C)C)CC2.
What is the InChIKey of ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
The InChIKey is ZRNITUDDUSGKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-5-26-19(24)13-23-17-9-7-6-8-15(17)16-12-14(10-11-18(16)23)22-20(25)27-21(2,3)4/h6-9,14H,5,10-13H2,1-4H3,(H,22,25).
What are the key properties of ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate has a molecular weight of 372.47 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate is sourced from PubChem (CID 91140939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).