ethyl 2-[(3R)-3-[(2-thiophen-2-ylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate

C22H24N2O3S — CID 123944472

IUPACethyl 2-[(3R)-3-[(2-thiophen-2-ylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
SMILESCCOC(=O)Cn1c2c(c3ccccc31)C[C@H](NC(=O)Cc1cccs1)CC2
InChIInChI=1S/C22H24N2O3S/c1-2-27-22(26)14-24-19-8-4-3-7-17(19)18-12-15(9-10-20(18)24)23-21(25)13-16-6-5-11-28-16/h3-8,11,15H,2,9-10,12-14H2,1H3,(H,23,25)/t15-/m1/s1
InChIKeyYKIQOHANNVRIIH-OAHLLOKOSA-N
MW396.51 g/mol
LogP3.48
Rot. Bonds6

About ethyl 2-[(3R)-3-[(2-thiophen-2-ylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate

ethyl 2-[(3R)-3-[(2-thiophen-2-ylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate (PubChem CID 123944472) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is ethyl 2-[(3R)-3-[(2-thiophen-2-ylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R)-3-[(2-thiophen-2-ylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
PubChem CID123944472
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Nameethyl 2-[(3R)-3-[(2-thiophen-2-ylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
SMILESCCOC(=O)Cn1c2c(c3ccccc31)C[C@H](NC(=O)Cc1cccs1)CC2
InChIInChI=1S/C22H24N2O3S/c1-2-27-22(26)14-24-19-8-4-3-7-17(19)18-12-15(9-10-20(18)24)23-21(25)13-16-6-5-11-28-16/h3-8,11,15H,2,9-10,12-14H2,1H3,(H,23,25)/t15-/m1/s1
InChIKeyYKIQOHANNVRIIH-OAHLLOKOSA-N
XLogP3.48
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.48
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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 91140939
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CID 123158809
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
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N-(9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl)propanamide
CID 113096632
ethyl 2-[(3S)-3-[3-(1H-benzimidazol-2-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123584407
N-(9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl)-2-phenylacetamide
CID 113096664
ethyl 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoate
CID 141187924
ethyl 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)quinazolin-1-yl]acetate
CID 14458954
2-[3-(butylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811492
N-[(6R)-1-(cyclopropylmethyl)-2-oxo-5,6,7,8-tetrahydroquinolin-6-yl]-2-thiophen-2-ylacetamide
CID 97389978
ethyl 4-oxo-4-[[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]amino]butanoate
CID 108565657

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-3-[(2-thiophen-2-ylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
The IUPAC name of ethyl 2-[(3R)-3-[(2-thiophen-2-ylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate (CID 123944472) is ethyl 2-[(3R)-3-[(2-thiophen-2-ylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R)-3-[(2-thiophen-2-ylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
The canonical SMILES for ethyl 2-[(3R)-3-[(2-thiophen-2-ylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate is CCOC(=O)Cn1c2c(c3ccccc31)C[C@H](NC(=O)Cc1cccs1)CC2.
What is the InChIKey of ethyl 2-[(3R)-3-[(2-thiophen-2-ylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
The InChIKey is YKIQOHANNVRIIH-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-2-27-22(26)14-24-19-8-4-3-7-17(19)18-12-15(9-10-20(18)24)23-21(25)13-16-6-5-11-28-16/h3-8,11,15H,2,9-10,12-14H2,1H3,(H,23,25)/t15-/m1/s1.
What are the key properties of ethyl 2-[(3R)-3-[(2-thiophen-2-ylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?
ethyl 2-[(3R)-3-[(2-thiophen-2-ylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate has a molecular weight of 396.51 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-3-[(2-thiophen-2-ylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate is sourced from PubChem (CID 123944472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).