ethyl 2-[9-carbamoyl-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]pyrimido[5,4-b]indol-5-yl]acetate

C27H28F2N6O3 — CID 11477947

IUPACethyl 2-[9-carbamoyl-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]pyrimido[5,4-b]indol-5-yl]acetate
SMILESCCOC(=O)Cn1c2cccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIInChI=1S/C27H28F2N6O3/c1-2-38-22(36)15-35-21-5-3-4-18(26(30)37)23(21)24-25(35)27(32-16-31-24)34-12-10-33(11-13-34)9-8-17-6-7-19(28)20(29)14-17/h3-7,14,16H,2,8-13,15H2,1H3,(H2,30,37)
InChIKeyIIYLHXDBXNFGRZ-UHFFFAOYSA-N
MW522.56 g/mol
LogP2.89
Rot. Bonds8

About ethyl 2-[9-carbamoyl-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]pyrimido[5,4-b]indol-5-yl]acetate

ethyl 2-[9-carbamoyl-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]pyrimido[5,4-b]indol-5-yl]acetate (PubChem CID 11477947) has the molecular formula C27H28F2N6O3 and a molecular weight of 522.56 g/mol. Its IUPAC name is ethyl 2-[9-carbamoyl-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]pyrimido[5,4-b]indol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[9-carbamoyl-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]pyrimido[5,4-b]indol-5-yl]acetate
PubChem CID11477947
Molecular FormulaC27H28F2N6O3
Molecular Weight522.56 g/mol
Exact Mass522.22
IUPAC Nameethyl 2-[9-carbamoyl-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]pyrimido[5,4-b]indol-5-yl]acetate
SMILESCCOC(=O)Cn1c2cccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIInChI=1S/C27H28F2N6O3/c1-2-38-22(36)15-35-21-5-3-4-18(26(30)37)23(21)24-25(35)27(32-16-31-24)34-12-10-33(11-13-34)9-8-17-6-7-19(28)20(29)14-17/h3-7,14,16H,2,8-13,15H2,1H3,(H2,30,37)
InChIKeyIIYLHXDBXNFGRZ-UHFFFAOYSA-N
XLogP2.89
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[9-carbamoyl-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]pyrimido[5,4-b]indol-5-yl]acetate?
The IUPAC name of ethyl 2-[9-carbamoyl-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]pyrimido[5,4-b]indol-5-yl]acetate (CID 11477947) is ethyl 2-[9-carbamoyl-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]pyrimido[5,4-b]indol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[9-carbamoyl-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]pyrimido[5,4-b]indol-5-yl]acetate?
The canonical SMILES for ethyl 2-[9-carbamoyl-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]pyrimido[5,4-b]indol-5-yl]acetate is CCOC(=O)Cn1c2cccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21.
What is the InChIKey of ethyl 2-[9-carbamoyl-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]pyrimido[5,4-b]indol-5-yl]acetate?
The InChIKey is IIYLHXDBXNFGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O3/c1-2-38-22(36)15-35-21-5-3-4-18(26(30)37)23(21)24-25(35)27(32-16-31-24)34-12-10-33(11-13-34)9-8-17-6-7-19(28)20(29)14-17/h3-7,14,16H,2,8-13,15H2,1H3,(H2,30,37).
What are the key properties of ethyl 2-[9-carbamoyl-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]pyrimido[5,4-b]indol-5-yl]acetate?
ethyl 2-[9-carbamoyl-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]pyrimido[5,4-b]indol-5-yl]acetate has a molecular weight of 522.56 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[9-carbamoyl-4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]pyrimido[5,4-b]indol-5-yl]acetate is sourced from PubChem (CID 11477947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).