ethyl 3-[[4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]piperidine-1-carbonyl]amino]benzoate

C31H39N5O4 — CID 57344219

IUPACethyl 3-[[4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]piperidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)N2CCC(C(NC3CCC(c4c[nH]c5ccccc45)CC3)C(N)=O)CC2)c1
InChIInChI=1S/C31H39N5O4/c1-2-40-30(38)22-6-5-7-24(18-22)35-31(39)36-16-14-21(15-17-36)28(29(32)37)34-23-12-10-20(11-13-23)26-19-33-27-9-4-3-8-25(26)27/h3-9,18-21,23,28,33-34H,2,10-17H2,1H3,(H2,32,37)(H,35,39)
InChIKeyITMVVZOLICQJAV-UHFFFAOYSA-N
MW545.68 g/mol
LogP4.76
Rot. Bonds8

About ethyl 3-[[4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]piperidine-1-carbonyl]amino]benzoate

ethyl 3-[[4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]piperidine-1-carbonyl]amino]benzoate (PubChem CID 57344219) has the molecular formula C31H39N5O4 and a molecular weight of 545.68 g/mol. Its IUPAC name is ethyl 3-[[4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]piperidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]piperidine-1-carbonyl]amino]benzoate
PubChem CID57344219
Molecular FormulaC31H39N5O4
Molecular Weight545.68 g/mol
Exact Mass545.30
IUPAC Nameethyl 3-[[4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]piperidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)N2CCC(C(NC3CCC(c4c[nH]c5ccccc45)CC3)C(N)=O)CC2)c1
InChIInChI=1S/C31H39N5O4/c1-2-40-30(38)22-6-5-7-24(18-22)35-31(39)36-16-14-21(15-17-36)28(29(32)37)34-23-12-10-20(11-13-23)26-19-33-27-9-4-3-8-25(26)27/h3-9,18-21,23,28,33-34H,2,10-17H2,1H3,(H2,32,37)(H,35,39)
InChIKeyITMVVZOLICQJAV-UHFFFAOYSA-N
XLogP4.76
TPSA129.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]piperidine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]piperidine-1-carbonyl]amino]benzoate (CID 57344219) is ethyl 3-[[4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]piperidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]piperidine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]piperidine-1-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)N2CCC(C(NC3CCC(c4c[nH]c5ccccc45)CC3)C(N)=O)CC2)c1.
What is the InChIKey of ethyl 3-[[4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]piperidine-1-carbonyl]amino]benzoate?
The InChIKey is ITMVVZOLICQJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O4/c1-2-40-30(38)22-6-5-7-24(18-22)35-31(39)36-16-14-21(15-17-36)28(29(32)37)34-23-12-10-20(11-13-23)26-19-33-27-9-4-3-8-25(26)27/h3-9,18-21,23,28,33-34H,2,10-17H2,1H3,(H2,32,37)(H,35,39).
What are the key properties of ethyl 3-[[4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]piperidine-1-carbonyl]amino]benzoate?
ethyl 3-[[4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]piperidine-1-carbonyl]amino]benzoate has a molecular weight of 545.68 g/mol, XLogP of 4.76, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]piperidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 57344219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).