4-[6-(4-fluorophenyl)-3-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole

C33H28FN5 — CID 90013887

IUPAC4-[6-(4-fluorophenyl)-3-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
SMILESCN1CCN(c2ccc(-c3ccc4[nH]c5nccc(-c6ccc(-c7ccc(F)cc7)nc6)c5c4c3)cc2)CC1
InChIInChI=1S/C33H28FN5/c1-38-16-18-39(19-17-38)27-10-4-22(5-11-27)24-6-13-31-29(20-24)32-28(14-15-35-33(32)37-31)25-7-12-30(36-21-25)23-2-8-26(34)9-3-23/h2-15,20-21H,16-19H2,1H3,(H,35,37)
InChIKeyMOVOSFIEKBZYDH-UHFFFAOYSA-N
MW513.62 g/mol
LogP7.00
Rot. Bonds4

About 4-[6-(4-fluorophenyl)-3-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole

4-[6-(4-fluorophenyl)-3-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole (PubChem CID 90013887) has the molecular formula C33H28FN5 and a molecular weight of 513.62 g/mol. Its IUPAC name is 4-[6-(4-fluorophenyl)-3-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole.

Molecular Properties

Compound Name4-[6-(4-fluorophenyl)-3-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
PubChem CID90013887
Molecular FormulaC33H28FN5
Molecular Weight513.62 g/mol
Exact Mass513.23
IUPAC Name4-[6-(4-fluorophenyl)-3-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
SMILESCN1CCN(c2ccc(-c3ccc4[nH]c5nccc(-c6ccc(-c7ccc(F)cc7)nc6)c5c4c3)cc2)CC1
InChIInChI=1S/C33H28FN5/c1-38-16-18-39(19-17-38)27-10-4-22(5-11-27)24-6-13-31-29(20-24)32-28(14-15-35-33(32)37-31)25-7-12-30(36-21-25)23-2-8-26(34)9-3-23/h2-15,20-21H,16-19H2,1H3,(H,35,37)
InChIKeyMOVOSFIEKBZYDH-UHFFFAOYSA-N
XLogP7.00
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-fluorophenyl)-3-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole?
The IUPAC name of 4-[6-(4-fluorophenyl)-3-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole (CID 90013887) is 4-[6-(4-fluorophenyl)-3-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole.
What is the SMILES notation for 4-[6-(4-fluorophenyl)-3-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole?
The canonical SMILES for 4-[6-(4-fluorophenyl)-3-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole is CN1CCN(c2ccc(-c3ccc4[nH]c5nccc(-c6ccc(-c7ccc(F)cc7)nc6)c5c4c3)cc2)CC1.
What is the InChIKey of 4-[6-(4-fluorophenyl)-3-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole?
The InChIKey is MOVOSFIEKBZYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN5/c1-38-16-18-39(19-17-38)27-10-4-22(5-11-27)24-6-13-31-29(20-24)32-28(14-15-35-33(32)37-31)25-7-12-30(36-21-25)23-2-8-26(34)9-3-23/h2-15,20-21H,16-19H2,1H3,(H,35,37).
What are the key properties of 4-[6-(4-fluorophenyl)-3-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole?
4-[6-(4-fluorophenyl)-3-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole has a molecular weight of 513.62 g/mol, XLogP of 7.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-fluorophenyl)-3-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole is sourced from PubChem (CID 90013887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).