(4-fluorocyclohexa-1,3-dien-1-yl) 6-chloro-1-[3-(3-piperidin-4-id-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C32H34ClFN3O3- — CID 90880046

IUPAC(4-fluorocyclohexa-1,3-dien-1-yl) 6-chloro-1-[3-(3-piperidin-4-id-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESO=C(OC1=CC=C(F)CC1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(OCCCN2CC[CH-]CC2)c1
InChIInChI=1S/C32H34ClFN3O3/c33-23-8-13-29-28(21-23)27-14-18-37(32(38)40-25-11-9-24(34)10-12-25)31(30(27)35-29)22-6-4-7-26(20-22)39-19-5-17-36-15-2-1-3-16-36/h1,4,6-9,11,13,20-21,31,35H,2-3,5,10,12,14-19H2/q-1
InChIKeyKUOMVXFXHMZZDO-UHFFFAOYSA-N
MW563.09 g/mol
LogP7.51
Rot. Bonds7

About (4-fluorocyclohexa-1,3-dien-1-yl) 6-chloro-1-[3-(3-piperidin-4-id-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-fluorocyclohexa-1,3-dien-1-yl) 6-chloro-1-[3-(3-piperidin-4-id-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 90880046) has the molecular formula C32H34ClFN3O3- and a molecular weight of 563.09 g/mol. Its IUPAC name is (4-fluorocyclohexa-1,3-dien-1-yl) 6-chloro-1-[3-(3-piperidin-4-id-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name(4-fluorocyclohexa-1,3-dien-1-yl) 6-chloro-1-[3-(3-piperidin-4-id-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID90880046
Molecular FormulaC32H34ClFN3O3-
Molecular Weight563.09 g/mol
Exact Mass562.23
IUPAC Name(4-fluorocyclohexa-1,3-dien-1-yl) 6-chloro-1-[3-(3-piperidin-4-id-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESO=C(OC1=CC=C(F)CC1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(OCCCN2CC[CH-]CC2)c1
InChIInChI=1S/C32H34ClFN3O3/c33-23-8-13-29-28(21-23)27-14-18-37(32(38)40-25-11-9-24(34)10-12-25)31(30(27)35-29)22-6-4-7-26(20-22)39-19-5-17-36-15-2-1-3-16-36/h1,4,6-9,11,13,20-21,31,35H,2-3,5,10,12,14-19H2/q-1
InChIKeyKUOMVXFXHMZZDO-UHFFFAOYSA-N
XLogP7.51
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.09
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-fluorocyclohexa-1,3-dien-1-yl) 6-chloro-1-[3-(3-piperidin-4-id-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate with MolForge

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Related Compounds

Emvododstat
CID 49787172
6-chloro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 3973224
[6-Chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone
CID 117937360
US10221173, Example 44
CID 135277062
US10221173, Example 54
CID 135277063
US10221173, Example 22
CID 135277211
US10221173, Example 78
CID 135343712
2-(3-Chlorobenzoyl)-1-(4-fluorophenyl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-B]indole
CID 16010018
[1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(2-phenoxyethyl)-4-piperidinyl]methanol
CID 16187525
N-[2-[2-[(4-chloro-N-methylanilino)methyl]-5-methoxy-1H-indol-3-yl]ethyl]acetamide
CID 45269183
6-chloro-1-(2,5-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 168287145
6-chloro-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 168295020

Frequently Asked Questions

What is the IUPAC name of (4-fluorocyclohexa-1,3-dien-1-yl) 6-chloro-1-[3-(3-piperidin-4-id-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of (4-fluorocyclohexa-1,3-dien-1-yl) 6-chloro-1-[3-(3-piperidin-4-id-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 90880046) is (4-fluorocyclohexa-1,3-dien-1-yl) 6-chloro-1-[3-(3-piperidin-4-id-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for (4-fluorocyclohexa-1,3-dien-1-yl) 6-chloro-1-[3-(3-piperidin-4-id-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for (4-fluorocyclohexa-1,3-dien-1-yl) 6-chloro-1-[3-(3-piperidin-4-id-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is O=C(OC1=CC=C(F)CC1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(OCCCN2CC[CH-]CC2)c1.
What is the InChIKey of (4-fluorocyclohexa-1,3-dien-1-yl) 6-chloro-1-[3-(3-piperidin-4-id-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is KUOMVXFXHMZZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClFN3O3/c33-23-8-13-29-28(21-23)27-14-18-37(32(38)40-25-11-9-24(34)10-12-25)31(30(27)35-29)22-6-4-7-26(20-22)39-19-5-17-36-15-2-1-3-16-36/h1,4,6-9,11,13,20-21,31,35H,2-3,5,10,12,14-19H2/q-1.
What are the key properties of (4-fluorocyclohexa-1,3-dien-1-yl) 6-chloro-1-[3-(3-piperidin-4-id-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
(4-fluorocyclohexa-1,3-dien-1-yl) 6-chloro-1-[3-(3-piperidin-4-id-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 563.09 g/mol, XLogP of 7.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorocyclohexa-1,3-dien-1-yl) 6-chloro-1-[3-(3-piperidin-4-id-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 90880046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).