6-chloro-1'-[2-(1-ethylindol-3-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol

C25H29ClN2O3 — CID 46955195

IUPAC6-chloro-1'-[2-(1-ethylindol-3-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
SMILESCCn1cc(C(O)CN2CCC3(CC2)CC(O)c2cc(Cl)ccc2O3)c2ccccc21
InChIInChI=1S/C25H29ClN2O3/c1-2-28-15-20(18-5-3-4-6-21(18)28)23(30)16-27-11-9-25(10-12-27)14-22(29)19-13-17(26)7-8-24(19)31-25/h3-8,13,15,22-23,29-30H,2,9-12,14,16H2,1H3
InChIKeyUCMXEHYGSBTWKO-UHFFFAOYSA-N
MW440.97 g/mol
LogP4.70
Rot. Bonds4

About 6-chloro-1'-[2-(1-ethylindol-3-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol

6-chloro-1'-[2-(1-ethylindol-3-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol (PubChem CID 46955195) has the molecular formula C25H29ClN2O3 and a molecular weight of 440.97 g/mol. Its IUPAC name is 6-chloro-1'-[2-(1-ethylindol-3-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol.

Molecular Properties

Compound Name6-chloro-1'-[2-(1-ethylindol-3-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
PubChem CID46955195
Molecular FormulaC25H29ClN2O3
Molecular Weight440.97 g/mol
Exact Mass440.19
IUPAC Name6-chloro-1'-[2-(1-ethylindol-3-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
SMILESCCn1cc(C(O)CN2CCC3(CC2)CC(O)c2cc(Cl)ccc2O3)c2ccccc21
InChIInChI=1S/C25H29ClN2O3/c1-2-28-15-20(18-5-3-4-6-21(18)28)23(30)16-27-11-9-25(10-12-27)14-22(29)19-13-17(26)7-8-24(19)31-25/h3-8,13,15,22-23,29-30H,2,9-12,14,16H2,1H3
InChIKeyUCMXEHYGSBTWKO-UHFFFAOYSA-N
XLogP4.70
TPSA57.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.97
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-chloro-1'-[2-(1-ethylindol-3-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol with MolForge

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Related Compounds

1'-[2-(1-ethylindol-3-yl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 16673676
(4R)-1'-[(2R)-2-(1-ethylindol-3-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51501874
6-chloro-1'-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 46955182
6-chloro-1'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 46966086
(4R)-6-chloro-1'-propylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 104949110
1'-[2-(4-chlorophenyl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 16677569
N-[4-[(1R)-2-[(4R)-6-chloro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]-1-hydroxyethyl]phenyl]propanamide
CID 92585578
(4R)-1'-[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51501848
(4R)-1'-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503586
(4S)-1'-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503590
(4R)-1'-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503568
1'-[2-(4-chlorophenyl)-2-hydroxyethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 16677605

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1'-[2-(1-ethylindol-3-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The IUPAC name of 6-chloro-1'-[2-(1-ethylindol-3-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol (CID 46955195) is 6-chloro-1'-[2-(1-ethylindol-3-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol.
What is the SMILES notation for 6-chloro-1'-[2-(1-ethylindol-3-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The canonical SMILES for 6-chloro-1'-[2-(1-ethylindol-3-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol is CCn1cc(C(O)CN2CCC3(CC2)CC(O)c2cc(Cl)ccc2O3)c2ccccc21.
What is the InChIKey of 6-chloro-1'-[2-(1-ethylindol-3-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The InChIKey is UCMXEHYGSBTWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O3/c1-2-28-15-20(18-5-3-4-6-21(18)28)23(30)16-27-11-9-25(10-12-27)14-22(29)19-13-17(26)7-8-24(19)31-25/h3-8,13,15,22-23,29-30H,2,9-12,14,16H2,1H3.
What are the key properties of 6-chloro-1'-[2-(1-ethylindol-3-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
6-chloro-1'-[2-(1-ethylindol-3-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol has a molecular weight of 440.97 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1'-[2-(1-ethylindol-3-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol is sourced from PubChem (CID 46955195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).