(4-fluorophenyl) 1-[4-[2-(5-amino-3-methyl-1,5-dihydropyrazol-2-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C30H29ClFN5O3 — CID 89004650

IUPAC(4-fluorophenyl) 1-[4-[2-(5-amino-3-methyl-1,5-dihydropyrazol-2-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC1=CC(N)NN1CCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(F)cc2)cc1
InChIInChI=1S/C30H29ClFN5O3/c1-18-16-27(33)35-37(18)14-15-39-22-7-2-19(3-8-22)29-28-24(25-17-20(31)4-11-26(25)34-28)12-13-36(29)30(38)40-23-9-5-21(32)6-10-23/h2-11,16-17,27,29,34-35H,12-15,33H2,1H3
InChIKeyMEIHWEQINRLFJE-UHFFFAOYSA-N
MW562.05 g/mol
LogP5.49
Rot. Bonds6

About (4-fluorophenyl) 1-[4-[2-(5-amino-3-methyl-1,5-dihydropyrazol-2-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-fluorophenyl) 1-[4-[2-(5-amino-3-methyl-1,5-dihydropyrazol-2-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 89004650) has the molecular formula C30H29ClFN5O3 and a molecular weight of 562.05 g/mol. Its IUPAC name is (4-fluorophenyl) 1-[4-[2-(5-amino-3-methyl-1,5-dihydropyrazol-2-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 1-[4-[2-(5-amino-3-methyl-1,5-dihydropyrazol-2-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID89004650
Molecular FormulaC30H29ClFN5O3
Molecular Weight562.05 g/mol
Exact Mass561.19
IUPAC Name(4-fluorophenyl) 1-[4-[2-(5-amino-3-methyl-1,5-dihydropyrazol-2-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC1=CC(N)NN1CCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(F)cc2)cc1
InChIInChI=1S/C30H29ClFN5O3/c1-18-16-27(33)35-37(18)14-15-39-22-7-2-19(3-8-22)29-28-24(25-17-20(31)4-11-26(25)34-28)12-13-36(29)30(38)40-23-9-5-21(32)6-10-23/h2-11,16-17,27,29,34-35H,12-15,33H2,1H3
InChIKeyMEIHWEQINRLFJE-UHFFFAOYSA-N
XLogP5.49
TPSA95.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.05
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-fluorophenyl) 1-[4-[2-(5-amino-3-methyl-1,5-dihydropyrazol-2-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 1-[4-[2-(5-amino-3-methyl-1,5-dihydropyrazol-2-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of (4-fluorophenyl) 1-[4-[2-(5-amino-3-methyl-1,5-dihydropyrazol-2-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 89004650) is (4-fluorophenyl) 1-[4-[2-(5-amino-3-methyl-1,5-dihydropyrazol-2-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 1-[4-[2-(5-amino-3-methyl-1,5-dihydropyrazol-2-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for (4-fluorophenyl) 1-[4-[2-(5-amino-3-methyl-1,5-dihydropyrazol-2-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC1=CC(N)NN1CCOc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(F)cc2)cc1.
What is the InChIKey of (4-fluorophenyl) 1-[4-[2-(5-amino-3-methyl-1,5-dihydropyrazol-2-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is MEIHWEQINRLFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN5O3/c1-18-16-27(33)35-37(18)14-15-39-22-7-2-19(3-8-22)29-28-24(25-17-20(31)4-11-26(25)34-28)12-13-36(29)30(38)40-23-9-5-21(32)6-10-23/h2-11,16-17,27,29,34-35H,12-15,33H2,1H3.
What are the key properties of (4-fluorophenyl) 1-[4-[2-(5-amino-3-methyl-1,5-dihydropyrazol-2-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
(4-fluorophenyl) 1-[4-[2-(5-amino-3-methyl-1,5-dihydropyrazol-2-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 562.05 g/mol, XLogP of 5.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 1-[4-[2-(5-amino-3-methyl-1,5-dihydropyrazol-2-yl)ethoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 89004650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).