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

C25H29ClN2O3 — CID 46955178

IUPAC6-chloro-1'-[2-hydroxy-2-(2-methyl-1H-indol-3-yl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
SMILESCc1cc2c(cc1Cl)C(O)CC1(CCN(CC(O)c3c(C)[nH]c4ccccc34)CC1)O2
InChIInChI=1S/C25H29ClN2O3/c1-15-11-23-18(12-19(15)26)21(29)13-25(31-23)7-9-28(10-8-25)14-22(30)24-16(2)27-20-6-4-3-5-17(20)24/h3-6,11-12,21-22,27,29-30H,7-10,13-14H2,1-2H3
InChIKeyWSJFAQGUISZBKH-UHFFFAOYSA-N
MW440.97 g/mol
LogP4.82
Rot. Bonds3

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

6-chloro-1'-[2-hydroxy-2-(2-methyl-1H-indol-3-yl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol (PubChem CID 46955178) has the molecular formula C25H29ClN2O3 and a molecular weight of 440.97 g/mol. Its IUPAC name is 6-chloro-1'-[2-hydroxy-2-(2-methyl-1H-indol-3-yl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol.

Molecular Properties

Compound Name6-chloro-1'-[2-hydroxy-2-(2-methyl-1H-indol-3-yl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
PubChem CID46955178
Molecular FormulaC25H29ClN2O3
Molecular Weight440.97 g/mol
Exact Mass440.19
IUPAC Name6-chloro-1'-[2-hydroxy-2-(2-methyl-1H-indol-3-yl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
SMILESCc1cc2c(cc1Cl)C(O)CC1(CCN(CC(O)c3c(C)[nH]c4ccccc34)CC1)O2
InChIInChI=1S/C25H29ClN2O3/c1-15-11-23-18(12-19(15)26)21(29)13-25(31-23)7-9-28(10-8-25)14-22(30)24-16(2)27-20-6-4-3-5-17(20)24/h3-6,11-12,21-22,27,29-30H,7-10,13-14H2,1-2H3
InChIKeyWSJFAQGUISZBKH-UHFFFAOYSA-N
XLogP4.82
TPSA68.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.97
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1'-[2-hydroxy-2-(2-methyl-1H-indol-3-yl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The IUPAC name of 6-chloro-1'-[2-hydroxy-2-(2-methyl-1H-indol-3-yl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol (CID 46955178) is 6-chloro-1'-[2-hydroxy-2-(2-methyl-1H-indol-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-(2-methyl-1H-indol-3-yl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The canonical SMILES for 6-chloro-1'-[2-hydroxy-2-(2-methyl-1H-indol-3-yl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol is Cc1cc2c(cc1Cl)C(O)CC1(CCN(CC(O)c3c(C)[nH]c4ccccc34)CC1)O2.
What is the InChIKey of 6-chloro-1'-[2-hydroxy-2-(2-methyl-1H-indol-3-yl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The InChIKey is WSJFAQGUISZBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O3/c1-15-11-23-18(12-19(15)26)21(29)13-25(31-23)7-9-28(10-8-25)14-22(30)24-16(2)27-20-6-4-3-5-17(20)24/h3-6,11-12,21-22,27,29-30H,7-10,13-14H2,1-2H3.
What are the key properties of 6-chloro-1'-[2-hydroxy-2-(2-methyl-1H-indol-3-yl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
6-chloro-1'-[2-hydroxy-2-(2-methyl-1H-indol-3-yl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol has a molecular weight of 440.97 g/mol, XLogP of 4.82, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1'-[2-hydroxy-2-(2-methyl-1H-indol-3-yl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol is sourced from PubChem (CID 46955178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).