2-[1-[[2-[4-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]butoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide

C42H46N4O6 — CID 24860463

IUPAC2-[1-[[2-[4-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]butoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide
SMILESCOc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1OCCCCOc1ccccc1Cn1c(C)c(CC(N)=O)c2cc(OC)ccc21
InChIInChI=1S/C42H46N4O6/c1-27-33(23-41(43)47)35-21-31(49-3)15-17-37(35)45(27)25-29-11-5-7-13-39(29)51-19-9-10-20-52-40-14-8-6-12-30(40)26-46-28(2)34(24-42(44)48)36-22-32(50-4)16-18-38(36)46/h5-8,11-18,21-22H,9-10,19-20,23-26H2,1-4H3,(H2,43,47)(H2,44,48)
InChIKeyIIJZVDXANQOOHI-UHFFFAOYSA-N
MW702.85 g/mol
LogP6.62
Rot. Bonds17

About 2-[1-[[2-[4-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]butoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide

2-[1-[[2-[4-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]butoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide (PubChem CID 24860463) has the molecular formula C42H46N4O6 and a molecular weight of 702.85 g/mol. Its IUPAC name is 2-[1-[[2-[4-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]butoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-[[2-[4-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]butoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide
PubChem CID24860463
Molecular FormulaC42H46N4O6
Molecular Weight702.85 g/mol
Exact Mass702.34
IUPAC Name2-[1-[[2-[4-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]butoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide
SMILESCOc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1OCCCCOc1ccccc1Cn1c(C)c(CC(N)=O)c2cc(OC)ccc21
InChIInChI=1S/C42H46N4O6/c1-27-33(23-41(43)47)35-21-31(49-3)15-17-37(35)45(27)25-29-11-5-7-13-39(29)51-19-9-10-20-52-40-14-8-6-12-30(40)26-46-28(2)34(24-42(44)48)36-22-32(50-4)16-18-38(36)46/h5-8,11-18,21-22H,9-10,19-20,23-26H2,1-4H3,(H2,43,47)(H2,44,48)
InChIKeyIIJZVDXANQOOHI-UHFFFAOYSA-N
XLogP6.62
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.85
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-[4-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]butoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide?
The IUPAC name of 2-[1-[[2-[4-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]butoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide (CID 24860463) is 2-[1-[[2-[4-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]butoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide.
What is the SMILES notation for 2-[1-[[2-[4-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]butoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide?
The canonical SMILES for 2-[1-[[2-[4-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]butoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide is COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1OCCCCOc1ccccc1Cn1c(C)c(CC(N)=O)c2cc(OC)ccc21.
What is the InChIKey of 2-[1-[[2-[4-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]butoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide?
The InChIKey is IIJZVDXANQOOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N4O6/c1-27-33(23-41(43)47)35-21-31(49-3)15-17-37(35)45(27)25-29-11-5-7-13-39(29)51-19-9-10-20-52-40-14-8-6-12-30(40)26-46-28(2)34(24-42(44)48)36-22-32(50-4)16-18-38(36)46/h5-8,11-18,21-22H,9-10,19-20,23-26H2,1-4H3,(H2,43,47)(H2,44,48).
What are the key properties of 2-[1-[[2-[4-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]butoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide?
2-[1-[[2-[4-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]butoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide has a molecular weight of 702.85 g/mol, XLogP of 6.62, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-[4-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]butoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide is sourced from PubChem (CID 24860463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).