6-chloro-1'-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol

C25H29ClN2O3 — CID 46955182

IUPAC6-chloro-1'-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
SMILESCc1cc2c(cc1Cl)C(O)CC1(CCN(CC(O)c3cn(C)c4ccccc34)CC1)O2
InChIInChI=1S/C25H29ClN2O3/c1-16-11-24-18(12-20(16)26)22(29)13-25(31-24)7-9-28(10-8-25)15-23(30)19-14-27(2)21-6-4-3-5-17(19)21/h3-6,11-12,14,22-23,29-30H,7-10,13,15H2,1-2H3
InChIKeyJIISLOFLWBEPRP-UHFFFAOYSA-N
MW440.97 g/mol
LogP4.52
Rot. Bonds3

About 6-chloro-1'-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol

6-chloro-1'-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol (PubChem CID 46955182) has the molecular formula C25H29ClN2O3 and a molecular weight of 440.97 g/mol. Its IUPAC name is 6-chloro-1'-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol.

Molecular Properties

Compound Name6-chloro-1'-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
PubChem CID46955182
Molecular FormulaC25H29ClN2O3
Molecular Weight440.97 g/mol
Exact Mass440.19
IUPAC Name6-chloro-1'-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
SMILESCc1cc2c(cc1Cl)C(O)CC1(CCN(CC(O)c3cn(C)c4ccccc34)CC1)O2
InChIInChI=1S/C25H29ClN2O3/c1-16-11-24-18(12-20(16)26)22(29)13-25(31-24)7-9-28(10-8-25)15-23(30)19-14-27(2)21-6-4-3-5-17(19)21/h3-6,11-12,14,22-23,29-30H,7-10,13,15H2,1-2H3
InChIKeyJIISLOFLWBEPRP-UHFFFAOYSA-N
XLogP4.52
TPSA57.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.97
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1'-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The IUPAC name of 6-chloro-1'-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol (CID 46955182) is 6-chloro-1'-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol.
What is the SMILES notation for 6-chloro-1'-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The canonical SMILES for 6-chloro-1'-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol is Cc1cc2c(cc1Cl)C(O)CC1(CCN(CC(O)c3cn(C)c4ccccc34)CC1)O2.
What is the InChIKey of 6-chloro-1'-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The InChIKey is JIISLOFLWBEPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O3/c1-16-11-24-18(12-20(16)26)22(29)13-25(31-24)7-9-28(10-8-25)15-23(30)19-14-27(2)21-6-4-3-5-17(19)21/h3-6,11-12,14,22-23,29-30H,7-10,13,15H2,1-2H3.
What are the key properties of 6-chloro-1'-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
6-chloro-1'-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol has a molecular weight of 440.97 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1'-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol is sourced from PubChem (CID 46955182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).