ethane;3-fluoro-N-methylaniline;3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzaldehyde

C36H45FN2O — CID 143159453

IUPACethane;3-fluoro-N-methylaniline;3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzaldehyde
SMILESCC.CNc1cccc(F)c1.Cc1cc(C=O)ccc1C1CCC(N2CCC3(C=Cc4ccccc43)[C@@H](C)C2)C1
InChIInChI=1S/C27H31NO.C7H8FN.C2H6/c1-19-15-21(18-29)7-10-25(19)23-8-9-24(16-23)28-14-13-27(20(2)17-28)12-11-22-5-3-4-6-26(22)27;1-9-7-4-2-3-6(8)5-7;1-2/h3-7,10-12,15,18,20,23-24H,8-9,13-14,16-17H2,1-2H3;2-5,9H,1H3;1-2H3/t20-,23?,24?,27?;;/m0../s1
InChIKeyYYXHVSKKCVCZOL-ZHAQZNGSSA-N
MW540.77 g/mol
LogP8.64
Rot. Bonds4

About ethane;3-fluoro-N-methylaniline;3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzaldehyde

ethane;3-fluoro-N-methylaniline;3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzaldehyde (PubChem CID 143159453) has the molecular formula C36H45FN2O and a molecular weight of 540.77 g/mol. Its IUPAC name is ethane;3-fluoro-N-methylaniline;3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzaldehyde.

Molecular Properties

Compound Nameethane;3-fluoro-N-methylaniline;3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzaldehyde
PubChem CID143159453
Molecular FormulaC36H45FN2O
Molecular Weight540.77 g/mol
Exact Mass540.35
IUPAC Nameethane;3-fluoro-N-methylaniline;3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzaldehyde
SMILESCC.CNc1cccc(F)c1.Cc1cc(C=O)ccc1C1CCC(N2CCC3(C=Cc4ccccc43)[C@@H](C)C2)C1
InChIInChI=1S/C27H31NO.C7H8FN.C2H6/c1-19-15-21(18-29)7-10-25(19)23-8-9-24(16-23)28-14-13-27(20(2)17-28)12-11-22-5-3-4-6-26(22)27;1-9-7-4-2-3-6(8)5-7;1-2/h3-7,10-12,15,18,20,23-24H,8-9,13-14,16-17H2,1-2H3;2-5,9H,1H3;1-2H3/t20-,23?,24?,27?;;/m0../s1
InChIKeyYYXHVSKKCVCZOL-ZHAQZNGSSA-N
XLogP8.64
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.77
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-fluoro-N-methylaniline;3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzaldehyde?
The IUPAC name of ethane;3-fluoro-N-methylaniline;3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzaldehyde (CID 143159453) is ethane;3-fluoro-N-methylaniline;3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzaldehyde.
What is the SMILES notation for ethane;3-fluoro-N-methylaniline;3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzaldehyde?
The canonical SMILES for ethane;3-fluoro-N-methylaniline;3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzaldehyde is CC.CNc1cccc(F)c1.Cc1cc(C=O)ccc1C1CCC(N2CCC3(C=Cc4ccccc43)[C@@H](C)C2)C1.
What is the InChIKey of ethane;3-fluoro-N-methylaniline;3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzaldehyde?
The InChIKey is YYXHVSKKCVCZOL-ZHAQZNGSSA-N. The full InChI is InChI=1S/C27H31NO.C7H8FN.C2H6/c1-19-15-21(18-29)7-10-25(19)23-8-9-24(16-23)28-14-13-27(20(2)17-28)12-11-22-5-3-4-6-26(22)27;1-9-7-4-2-3-6(8)5-7;1-2/h3-7,10-12,15,18,20,23-24H,8-9,13-14,16-17H2,1-2H3;2-5,9H,1H3;1-2H3/t20-,23?,24?,27?;;/m0../s1.
What are the key properties of ethane;3-fluoro-N-methylaniline;3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzaldehyde?
ethane;3-fluoro-N-methylaniline;3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzaldehyde has a molecular weight of 540.77 g/mol, XLogP of 8.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-fluoro-N-methylaniline;3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzaldehyde is sourced from PubChem (CID 143159453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).