(4-fluorophenyl) 1-[3-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C33H34ClFN4O4 — CID 67986128

IUPAC(4-fluorophenyl) 1-[3-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC(=O)N1CCN(CCCOc2cccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(F)cc3)c2)CC1
InChIInChI=1S/C33H34ClFN4O4/c1-22(40)38-17-15-37(16-18-38)13-3-19-42-27-5-2-4-23(20-27)32-31-28(29-21-24(34)6-11-30(29)36-31)12-14-39(32)33(41)43-26-9-7-25(35)8-10-26/h2,4-11,20-21,32,36H,3,12-19H2,1H3
InChIKeyGRGCHAFQDMBYMK-UHFFFAOYSA-N
MW605.11 g/mol
LogP6.04
Rot. Bonds7

About (4-fluorophenyl) 1-[3-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-fluorophenyl) 1-[3-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 67986128) has the molecular formula C33H34ClFN4O4 and a molecular weight of 605.11 g/mol. Its IUPAC name is (4-fluorophenyl) 1-[3-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 1-[3-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID67986128
Molecular FormulaC33H34ClFN4O4
Molecular Weight605.11 g/mol
Exact Mass604.23
IUPAC Name(4-fluorophenyl) 1-[3-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC(=O)N1CCN(CCCOc2cccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(F)cc3)c2)CC1
InChIInChI=1S/C33H34ClFN4O4/c1-22(40)38-17-15-37(16-18-38)13-3-19-42-27-5-2-4-23(20-27)32-31-28(29-21-24(34)6-11-30(29)36-31)12-14-39(32)33(41)43-26-9-7-25(35)8-10-26/h2,4-11,20-21,32,36H,3,12-19H2,1H3
InChIKeyGRGCHAFQDMBYMK-UHFFFAOYSA-N
XLogP6.04
TPSA78.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.11
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 1-[3-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of (4-fluorophenyl) 1-[3-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 67986128) is (4-fluorophenyl) 1-[3-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 1-[3-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for (4-fluorophenyl) 1-[3-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(=O)N1CCN(CCCOc2cccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(F)cc3)c2)CC1.
What is the InChIKey of (4-fluorophenyl) 1-[3-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is GRGCHAFQDMBYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClFN4O4/c1-22(40)38-17-15-37(16-18-38)13-3-19-42-27-5-2-4-23(20-27)32-31-28(29-21-24(34)6-11-30(29)36-31)12-14-39(32)33(41)43-26-9-7-25(35)8-10-26/h2,4-11,20-21,32,36H,3,12-19H2,1H3.
What are the key properties of (4-fluorophenyl) 1-[3-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
(4-fluorophenyl) 1-[3-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 605.11 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 1-[3-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 67986128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).