N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide

C29H37N3O5 — CID 24717172

IUPACN-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide
SMILESCOCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OC)c(OC)c1)C(=O)C1CCC1
InChIInChI=1S/C29H37N3O5/c1-35-16-15-32(29(34)22-7-6-8-22)20-28(33)31(19-21-11-12-26(36-2)27(17-21)37-3)14-13-23-18-30-25-10-5-4-9-24(23)25/h4-5,9-12,17-18,22,30H,6-8,13-16,19-20H2,1-3H3
InChIKeyXQALSFNCOVFOGL-UHFFFAOYSA-N
MW507.63 g/mol
LogP4.03
Rot. Bonds13

About N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide

N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide (PubChem CID 24717172) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide
PubChem CID24717172
Molecular FormulaC29H37N3O5
Molecular Weight507.63 g/mol
Exact Mass507.27
IUPAC NameN-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide
SMILESCOCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OC)c(OC)c1)C(=O)C1CCC1
InChIInChI=1S/C29H37N3O5/c1-35-16-15-32(29(34)22-7-6-8-22)20-28(33)31(19-21-11-12-26(36-2)27(17-21)37-3)14-13-23-18-30-25-10-5-4-9-24(23)25/h4-5,9-12,17-18,22,30H,6-8,13-16,19-20H2,1-3H3
InChIKeyXQALSFNCOVFOGL-UHFFFAOYSA-N
XLogP4.03
TPSA84.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide?
The IUPAC name of N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide (CID 24717172) is N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide.
What is the SMILES notation for N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide?
The canonical SMILES for N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide is COCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OC)c(OC)c1)C(=O)C1CCC1.
What is the InChIKey of N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide?
The InChIKey is XQALSFNCOVFOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O5/c1-35-16-15-32(29(34)22-7-6-8-22)20-28(33)31(19-21-11-12-26(36-2)27(17-21)37-3)14-13-23-18-30-25-10-5-4-9-24(23)25/h4-5,9-12,17-18,22,30H,6-8,13-16,19-20H2,1-3H3.
What are the key properties of N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide?
N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide has a molecular weight of 507.63 g/mol, XLogP of 4.03, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide is sourced from PubChem (CID 24717172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).