N-[2-[6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,3-dimethyl-2H-indol-1-yl]ethyl]acetamide

C37H49N3O5 — CID 59457124

IUPACN-[2-[6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,3-dimethyl-2H-indol-1-yl]ethyl]acetamide
SMILESCOc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3c(c2)N(CCNC(C)=O)CC3(C)C)cc1
InChIInChI=1S/C37H49N3O5/c1-27(41)39-18-19-40-26-37(2,3)33-15-10-28(22-34(33)40)24-45-36-23-38-17-16-32(36)29-11-13-31(14-12-29)44-21-7-20-43-25-30-8-5-6-9-35(30)42-4/h5-6,8-15,22,32,36,38H,7,16-21,23-26H2,1-4H3,(H,39,41)/t32-,36+/m1/s1
InChIKeyQIGAYNPROXJTMF-KUFVUHJUSA-N
MW615.82 g/mol
LogP5.58
Rot. Bonds15

About N-[2-[6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,3-dimethyl-2H-indol-1-yl]ethyl]acetamide

N-[2-[6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,3-dimethyl-2H-indol-1-yl]ethyl]acetamide (PubChem CID 59457124) has the molecular formula C37H49N3O5 and a molecular weight of 615.82 g/mol. Its IUPAC name is N-[2-[6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,3-dimethyl-2H-indol-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,3-dimethyl-2H-indol-1-yl]ethyl]acetamide
PubChem CID59457124
Molecular FormulaC37H49N3O5
Molecular Weight615.82 g/mol
Exact Mass615.37
IUPAC NameN-[2-[6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,3-dimethyl-2H-indol-1-yl]ethyl]acetamide
SMILESCOc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3c(c2)N(CCNC(C)=O)CC3(C)C)cc1
InChIInChI=1S/C37H49N3O5/c1-27(41)39-18-19-40-26-37(2,3)33-15-10-28(22-34(33)40)24-45-36-23-38-17-16-32(36)29-11-13-31(14-12-29)44-21-7-20-43-25-30-8-5-6-9-35(30)42-4/h5-6,8-15,22,32,36,38H,7,16-21,23-26H2,1-4H3,(H,39,41)/t32-,36+/m1/s1
InChIKeyQIGAYNPROXJTMF-KUFVUHJUSA-N
XLogP5.58
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.82
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-[6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,3-dimethyl-2H-indol-1-yl]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,3-dimethyl-2H-indol-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,3-dimethyl-2H-indol-1-yl]ethyl]acetamide (CID 59457124) is N-[2-[6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,3-dimethyl-2H-indol-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,3-dimethyl-2H-indol-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,3-dimethyl-2H-indol-1-yl]ethyl]acetamide is COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3c(c2)N(CCNC(C)=O)CC3(C)C)cc1.
What is the InChIKey of N-[2-[6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,3-dimethyl-2H-indol-1-yl]ethyl]acetamide?
The InChIKey is QIGAYNPROXJTMF-KUFVUHJUSA-N. The full InChI is InChI=1S/C37H49N3O5/c1-27(41)39-18-19-40-26-37(2,3)33-15-10-28(22-34(33)40)24-45-36-23-38-17-16-32(36)29-11-13-31(14-12-29)44-21-7-20-43-25-30-8-5-6-9-35(30)42-4/h5-6,8-15,22,32,36,38H,7,16-21,23-26H2,1-4H3,(H,39,41)/t32-,36+/m1/s1.
What are the key properties of N-[2-[6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,3-dimethyl-2H-indol-1-yl]ethyl]acetamide?
N-[2-[6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,3-dimethyl-2H-indol-1-yl]ethyl]acetamide has a molecular weight of 615.82 g/mol, XLogP of 5.58, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,3-dimethyl-2H-indol-1-yl]ethyl]acetamide is sourced from PubChem (CID 59457124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).