ethyl 4-[(2-chloroacetyl)-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]amino]benzoate

C27H30ClN3O4 — CID 164617782

IUPACethyl 4-[(2-chloroacetyl)-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C27H30ClN3O4/c1-2-35-27(34)18-12-14-20(15-13-18)31(24(32)16-28)25(26(33)30-19-8-4-3-5-9-19)22-17-29-23-11-7-6-10-21(22)23/h6-7,10-15,17,19,25,29H,2-5,8-9,16H2,1H3,(H,30,33)
InChIKeyVXKUUCJEVSTWBL-UHFFFAOYSA-N
MW496.01 g/mol
LogP5.11
Rot. Bonds8

About ethyl 4-[(2-chloroacetyl)-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]amino]benzoate

ethyl 4-[(2-chloroacetyl)-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]amino]benzoate (PubChem CID 164617782) has the molecular formula C27H30ClN3O4 and a molecular weight of 496.01 g/mol. Its IUPAC name is ethyl 4-[(2-chloroacetyl)-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-chloroacetyl)-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]amino]benzoate
PubChem CID164617782
Molecular FormulaC27H30ClN3O4
Molecular Weight496.01 g/mol
Exact Mass495.19
IUPAC Nameethyl 4-[(2-chloroacetyl)-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C27H30ClN3O4/c1-2-35-27(34)18-12-14-20(15-13-18)31(24(32)16-28)25(26(33)30-19-8-4-3-5-9-19)22-17-29-23-11-7-6-10-21(22)23/h6-7,10-15,17,19,25,29H,2-5,8-9,16H2,1H3,(H,30,33)
InChIKeyVXKUUCJEVSTWBL-UHFFFAOYSA-N
XLogP5.11
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.01
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chloroacetyl)-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]amino]benzoate?
The IUPAC name of ethyl 4-[(2-chloroacetyl)-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]amino]benzoate (CID 164617782) is ethyl 4-[(2-chloroacetyl)-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[(2-chloroacetyl)-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]amino]benzoate?
The canonical SMILES for ethyl 4-[(2-chloroacetyl)-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]amino]benzoate is CCOC(=O)c1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of ethyl 4-[(2-chloroacetyl)-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]amino]benzoate?
The InChIKey is VXKUUCJEVSTWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O4/c1-2-35-27(34)18-12-14-20(15-13-18)31(24(32)16-28)25(26(33)30-19-8-4-3-5-9-19)22-17-29-23-11-7-6-10-21(22)23/h6-7,10-15,17,19,25,29H,2-5,8-9,16H2,1H3,(H,30,33).
What are the key properties of ethyl 4-[(2-chloroacetyl)-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]amino]benzoate?
ethyl 4-[(2-chloroacetyl)-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]amino]benzoate has a molecular weight of 496.01 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chloroacetyl)-[2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 164617782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).