3-methyl-5-phenylmethoxy-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)-2,3-dihydroindole

C39H46N2O3 — CID 142675335

IUPAC3-methyl-5-phenylmethoxy-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)-2,3-dihydroindole
SMILESCC(C)Oc1ccc(C2C(C)c3cc(OCc4ccccc4)ccc3N2Cc2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C39H46N2O3/c1-29(2)44-35-18-14-33(15-19-35)39-30(3)37-26-36(43-28-32-10-6-4-7-11-32)20-21-38(37)41(39)27-31-12-16-34(17-13-31)42-25-24-40-22-8-5-9-23-40/h4,6-7,10-21,26,29-30,39H,5,8-9,22-25,27-28H2,1-3H3
InChIKeyOLKWTLRMAZPTTI-UHFFFAOYSA-N
MW590.81 g/mol
LogP8.78
Rot. Bonds12

About 3-methyl-5-phenylmethoxy-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)-2,3-dihydroindole

3-methyl-5-phenylmethoxy-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)-2,3-dihydroindole (PubChem CID 142675335) has the molecular formula C39H46N2O3 and a molecular weight of 590.81 g/mol. Its IUPAC name is 3-methyl-5-phenylmethoxy-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)-2,3-dihydroindole.

Molecular Properties

Compound Name3-methyl-5-phenylmethoxy-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)-2,3-dihydroindole
PubChem CID142675335
Molecular FormulaC39H46N2O3
Molecular Weight590.81 g/mol
Exact Mass590.35
IUPAC Name3-methyl-5-phenylmethoxy-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)-2,3-dihydroindole
SMILESCC(C)Oc1ccc(C2C(C)c3cc(OCc4ccccc4)ccc3N2Cc2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C39H46N2O3/c1-29(2)44-35-18-14-33(15-19-35)39-30(3)37-26-36(43-28-32-10-6-4-7-11-32)20-21-38(37)41(39)27-31-12-16-34(17-13-31)42-25-24-40-22-8-5-9-23-40/h4,6-7,10-21,26,29-30,39H,5,8-9,22-25,27-28H2,1-3H3
InChIKeyOLKWTLRMAZPTTI-UHFFFAOYSA-N
XLogP8.78
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.81
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-3-methyl-5-phenylmethoxy-1-[[4-[1-(2,3,4,5-tetrahydroazepin-1-yl)ethoxy]phenyl]methyl]-2,3-dihydroindole
CID 142675367
5-hydroxy-2-(4-hydroxyphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydroindole-3-carbonitrile
CID 71178161
3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)indole
CID 91000508
1,4-bis[(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 6480590
1-[2-[4-(3-methyl-1-phenylbutan-2-yl)phenoxy]ethyl]piperidine
CID 173305671
(3R)-1-benzyl-3-methyl-5-phenylmethoxy-2,3-dihydroindole
CID 15437709
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole;(Z)-but-2-enedioic acid
CID 71502610
4-[(2-chlorophenyl)methyl]-1-[2-(4-phenylmethoxyphenoxy)ethyl]piperidine
CID 70293631
1-[2-[4-[phenyl-[phenyl-[4-(2-piperidin-1-ylethoxy)phenoxy]methoxy]methoxy]phenoxy]ethyl]piperidine
CID 21253259
1-[2-(4-ethylphenoxy)ethyl]piperidine
CID 867198
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
1-[[4-(2-phenylethoxy)phenyl]methyl]piperidine
CID 15952241

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-phenylmethoxy-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)-2,3-dihydroindole?
The IUPAC name of 3-methyl-5-phenylmethoxy-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)-2,3-dihydroindole (CID 142675335) is 3-methyl-5-phenylmethoxy-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)-2,3-dihydroindole.
What is the SMILES notation for 3-methyl-5-phenylmethoxy-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)-2,3-dihydroindole?
The canonical SMILES for 3-methyl-5-phenylmethoxy-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)-2,3-dihydroindole is CC(C)Oc1ccc(C2C(C)c3cc(OCc4ccccc4)ccc3N2Cc2ccc(OCCN3CCCCC3)cc2)cc1.
What is the InChIKey of 3-methyl-5-phenylmethoxy-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)-2,3-dihydroindole?
The InChIKey is OLKWTLRMAZPTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N2O3/c1-29(2)44-35-18-14-33(15-19-35)39-30(3)37-26-36(43-28-32-10-6-4-7-11-32)20-21-38(37)41(39)27-31-12-16-34(17-13-31)42-25-24-40-22-8-5-9-23-40/h4,6-7,10-21,26,29-30,39H,5,8-9,22-25,27-28H2,1-3H3.
What are the key properties of 3-methyl-5-phenylmethoxy-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)-2,3-dihydroindole?
3-methyl-5-phenylmethoxy-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)-2,3-dihydroindole has a molecular weight of 590.81 g/mol, XLogP of 8.78, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-phenylmethoxy-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-propan-2-yloxyphenyl)-2,3-dihydroindole is sourced from PubChem (CID 142675335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).