4-[4-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxymethyl]piperidin-1-yl]benzaldehyde

C31H33ClFN3O2 — CID 177193518

IUPAC4-[4-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxymethyl]piperidin-1-yl]benzaldehyde
SMILESO=Cc1ccc(N2CCC(COCCNCc3cc(F)cc4c3ccn4Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C31H33ClFN3O2/c32-27-5-1-23(2-6-27)20-36-15-11-30-26(17-28(33)18-31(30)36)19-34-12-16-38-22-25-9-13-35(14-10-25)29-7-3-24(21-37)4-8-29/h1-8,11,15,17-18,21,25,34H,9-10,12-14,16,19-20,22H2
InChIKeyVCBIVLMDBKGDBQ-UHFFFAOYSA-N
MW534.08 g/mol
LogP6.32
Rot. Bonds11

About 4-[4-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxymethyl]piperidin-1-yl]benzaldehyde

4-[4-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxymethyl]piperidin-1-yl]benzaldehyde (PubChem CID 177193518) has the molecular formula C31H33ClFN3O2 and a molecular weight of 534.08 g/mol. Its IUPAC name is 4-[4-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxymethyl]piperidin-1-yl]benzaldehyde.

Molecular Properties

Compound Name4-[4-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxymethyl]piperidin-1-yl]benzaldehyde
PubChem CID177193518
Molecular FormulaC31H33ClFN3O2
Molecular Weight534.08 g/mol
Exact Mass533.22
IUPAC Name4-[4-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxymethyl]piperidin-1-yl]benzaldehyde
SMILESO=Cc1ccc(N2CCC(COCCNCc3cc(F)cc4c3ccn4Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C31H33ClFN3O2/c32-27-5-1-23(2-6-27)20-36-15-11-30-26(17-28(33)18-31(30)36)19-34-12-16-38-22-25-9-13-35(14-10-25)29-7-3-24(21-37)4-8-29/h1-8,11,15,17-18,21,25,34H,9-10,12-14,16,19-20,22H2
InChIKeyVCBIVLMDBKGDBQ-UHFFFAOYSA-N
XLogP6.32
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.08
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(1-but-3-ynylpiperidin-4-yl)methoxy]-N-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methyl]ethanamine
CID 176845353
2-[3-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]propoxy]acetaldehyde
CID 177193385
methyl 3-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]propanoate
CID 176845528
tert-butyl N-[2-[2-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 176845601
tert-butyl 3-[2-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxy]ethoxy]propanoate
CID 176845472
N-[(4-chlorophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine
CID 103653224
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-[4-[2-[[6-fluoro-1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]piperidin-1-yl]ethanone
CID 176845370
2-(cyclopropylmethoxy)-N-[(4-fluorophenyl)methyl]ethanamine
CID 103653259
1-[(4-chlorophenyl)methyl]indole-5-carbaldehyde
CID 17221163
[1-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]piperidin-4-yl]methanol
CID 110905943
4-[4-[(4-fluorophenyl)methyl-methylamino]piperidin-1-yl]benzaldehyde
CID 19784373
3-(cyclopropylmethoxy)-N-[(2,5-dichlorophenyl)methyl]propan-1-amine
CID 103844888

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxymethyl]piperidin-1-yl]benzaldehyde?
The IUPAC name of 4-[4-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxymethyl]piperidin-1-yl]benzaldehyde (CID 177193518) is 4-[4-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxymethyl]piperidin-1-yl]benzaldehyde.
What is the SMILES notation for 4-[4-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxymethyl]piperidin-1-yl]benzaldehyde?
The canonical SMILES for 4-[4-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxymethyl]piperidin-1-yl]benzaldehyde is O=Cc1ccc(N2CCC(COCCNCc3cc(F)cc4c3ccn4Cc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxymethyl]piperidin-1-yl]benzaldehyde?
The InChIKey is VCBIVLMDBKGDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN3O2/c32-27-5-1-23(2-6-27)20-36-15-11-30-26(17-28(33)18-31(30)36)19-34-12-16-38-22-25-9-13-35(14-10-25)29-7-3-24(21-37)4-8-29/h1-8,11,15,17-18,21,25,34H,9-10,12-14,16,19-20,22H2.
What are the key properties of 4-[4-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxymethyl]piperidin-1-yl]benzaldehyde?
4-[4-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxymethyl]piperidin-1-yl]benzaldehyde has a molecular weight of 534.08 g/mol, XLogP of 6.32, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methylamino]ethoxymethyl]piperidin-1-yl]benzaldehyde is sourced from PubChem (CID 177193518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).