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

C34H30N4O — CID 90013773

IUPAC6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenoxyphenyl)-9H-pyrido[2,3-b]indole
SMILESCN1CCN(c2ccc(-c3ccc4[nH]c5nccc(-c6ccc(Oc7ccccc7)cc6)c5c4c3)cc2)CC1
InChIInChI=1S/C34H30N4O/c1-37-19-21-38(22-20-37)27-12-7-24(8-13-27)26-11-16-32-31(23-26)33-30(17-18-35-34(33)36-32)25-9-14-29(15-10-25)39-28-5-3-2-4-6-28/h2-18,23H,19-22H2,1H3,(H,35,36)
InChIKeyMVVNKSOITCBCIN-UHFFFAOYSA-N
MW510.64 g/mol
LogP7.59
Rot. Bonds5

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

6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenoxyphenyl)-9H-pyrido[2,3-b]indole (PubChem CID 90013773) has the molecular formula C34H30N4O and a molecular weight of 510.64 g/mol. Its IUPAC name is 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenoxyphenyl)-9H-pyrido[2,3-b]indole.

Molecular Properties

Compound Name6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenoxyphenyl)-9H-pyrido[2,3-b]indole
PubChem CID90013773
Molecular FormulaC34H30N4O
Molecular Weight510.64 g/mol
Exact Mass510.24
IUPAC Name6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenoxyphenyl)-9H-pyrido[2,3-b]indole
SMILESCN1CCN(c2ccc(-c3ccc4[nH]c5nccc(-c6ccc(Oc7ccccc7)cc6)c5c4c3)cc2)CC1
InChIInChI=1S/C34H30N4O/c1-37-19-21-38(22-20-37)27-12-7-24(8-13-27)26-11-16-32-31(23-26)33-30(17-18-35-34(33)36-32)25-9-14-29(15-10-25)39-28-5-3-2-4-6-28/h2-18,23H,19-22H2,1H3,(H,35,36)
InChIKeyMVVNKSOITCBCIN-UHFFFAOYSA-N
XLogP7.59
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenoxyphenyl)-9H-pyrido[2,3-b]indole?
The IUPAC name of 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenoxyphenyl)-9H-pyrido[2,3-b]indole (CID 90013773) is 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenoxyphenyl)-9H-pyrido[2,3-b]indole.
What is the SMILES notation for 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenoxyphenyl)-9H-pyrido[2,3-b]indole?
The canonical SMILES for 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenoxyphenyl)-9H-pyrido[2,3-b]indole is CN1CCN(c2ccc(-c3ccc4[nH]c5nccc(-c6ccc(Oc7ccccc7)cc6)c5c4c3)cc2)CC1.
What is the InChIKey of 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenoxyphenyl)-9H-pyrido[2,3-b]indole?
The InChIKey is MVVNKSOITCBCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O/c1-37-19-21-38(22-20-37)27-12-7-24(8-13-27)26-11-16-32-31(23-26)33-30(17-18-35-34(33)36-32)25-9-14-29(15-10-25)39-28-5-3-2-4-6-28/h2-18,23H,19-22H2,1H3,(H,35,36).
What are the key properties of 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenoxyphenyl)-9H-pyrido[2,3-b]indole?
6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenoxyphenyl)-9H-pyrido[2,3-b]indole has a molecular weight of 510.64 g/mol, XLogP of 7.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4-phenoxyphenyl)-9H-pyrido[2,3-b]indole is sourced from PubChem (CID 90013773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).