4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-nitro-5-(pyridin-4-ylmethyl)pyrimido[5,4-b]indole

C28H25F2N7O2 — CID 11249529

IUPAC4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-nitro-5-(pyridin-4-ylmethyl)pyrimido[5,4-b]indole
SMILESO=[N+]([O-])c1cccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2Cc1ccncc1
InChIInChI=1S/C28H25F2N7O2/c29-21-5-4-19(16-22(21)30)8-11-34-12-14-35(15-13-34)28-27-26(32-18-33-28)25-23(2-1-3-24(25)37(38)39)36(27)17-20-6-9-31-10-7-20/h1-7,9-10,16,18H,8,11-15,17H2
InChIKeyOKLXZLLQLHWOGW-UHFFFAOYSA-N
MW529.55 g/mol
LogP4.58
Rot. Bonds7

About 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-nitro-5-(pyridin-4-ylmethyl)pyrimido[5,4-b]indole

4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-nitro-5-(pyridin-4-ylmethyl)pyrimido[5,4-b]indole (PubChem CID 11249529) has the molecular formula C28H25F2N7O2 and a molecular weight of 529.55 g/mol. Its IUPAC name is 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-nitro-5-(pyridin-4-ylmethyl)pyrimido[5,4-b]indole.

Molecular Properties

Compound Name4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-nitro-5-(pyridin-4-ylmethyl)pyrimido[5,4-b]indole
PubChem CID11249529
Molecular FormulaC28H25F2N7O2
Molecular Weight529.55 g/mol
Exact Mass529.20
IUPAC Name4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-nitro-5-(pyridin-4-ylmethyl)pyrimido[5,4-b]indole
SMILESO=[N+]([O-])c1cccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2Cc1ccncc1
InChIInChI=1S/C28H25F2N7O2/c29-21-5-4-19(16-22(21)30)8-11-34-12-14-35(15-13-34)28-27-26(32-18-33-28)25-23(2-1-3-24(25)37(38)39)36(27)17-20-6-9-31-10-7-20/h1-7,9-10,16,18H,8,11-15,17H2
InChIKeyOKLXZLLQLHWOGW-UHFFFAOYSA-N
XLogP4.58
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-nitro-5-(pyridin-4-ylmethyl)pyrimido[5,4-b]indole?
The IUPAC name of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-nitro-5-(pyridin-4-ylmethyl)pyrimido[5,4-b]indole (CID 11249529) is 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-nitro-5-(pyridin-4-ylmethyl)pyrimido[5,4-b]indole.
What is the SMILES notation for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-nitro-5-(pyridin-4-ylmethyl)pyrimido[5,4-b]indole?
The canonical SMILES for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-nitro-5-(pyridin-4-ylmethyl)pyrimido[5,4-b]indole is O=[N+]([O-])c1cccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2Cc1ccncc1.
What is the InChIKey of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-nitro-5-(pyridin-4-ylmethyl)pyrimido[5,4-b]indole?
The InChIKey is OKLXZLLQLHWOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N7O2/c29-21-5-4-19(16-22(21)30)8-11-34-12-14-35(15-13-34)28-27-26(32-18-33-28)25-23(2-1-3-24(25)37(38)39)36(27)17-20-6-9-31-10-7-20/h1-7,9-10,16,18H,8,11-15,17H2.
What are the key properties of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-nitro-5-(pyridin-4-ylmethyl)pyrimido[5,4-b]indole?
4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-nitro-5-(pyridin-4-ylmethyl)pyrimido[5,4-b]indole has a molecular weight of 529.55 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-nitro-5-(pyridin-4-ylmethyl)pyrimido[5,4-b]indole is sourced from PubChem (CID 11249529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).