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

C29H39N3O5 — CID 3297564

IUPACN-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2,2-dimethylpropanamide
SMILESCOCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OC)c(OC)c1)C(=O)C(C)(C)C
InChIInChI=1S/C29H39N3O5/c1-29(2,3)28(34)32(15-16-35-4)20-27(33)31(19-21-11-12-25(36-5)26(17-21)37-6)14-13-22-18-30-24-10-8-7-9-23(22)24/h7-12,17-18,30H,13-16,19-20H2,1-6H3
InChIKeyXMTQURMTTWERBB-UHFFFAOYSA-N
MW509.65 g/mol
LogP4.28
Rot. Bonds12

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

N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2,2-dimethylpropanamide (PubChem CID 3297564) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2,2-dimethylpropanamide
PubChem CID3297564
Molecular FormulaC29H39N3O5
Molecular Weight509.65 g/mol
Exact Mass509.29
IUPAC NameN-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2,2-dimethylpropanamide
SMILESCOCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OC)c(OC)c1)C(=O)C(C)(C)C
InChIInChI=1S/C29H39N3O5/c1-29(2,3)28(34)32(15-16-35-4)20-27(33)31(19-21-11-12-25(36-5)26(17-21)37-6)14-13-22-18-30-24-10-8-7-9-23(22)24/h7-12,17-18,30H,13-16,19-20H2,1-6H3
InChIKeyXMTQURMTTWERBB-UHFFFAOYSA-N
XLogP4.28
TPSA84.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
CID 42772287
2-[benzylcarbamoyl(2-methoxyethyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 42772400
N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide
CID 24717172
N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-[(3-methylphenyl)carbamoyl]amino]acetamide
CID 42772399
2-[(4-bromophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4177618
4-tert-butyl-N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 42772306
N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4182857
2-[(2,5-dichlorophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4182869
N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-methoxy-N-(2-methylpropyl)benzamide
CID 42772006
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42772115
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42777171
N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(2-methoxyacetyl)-(2-methoxyethyl)amino]acetamide
CID 42772522

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)-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2,2-dimethylpropanamide (CID 3297564) is N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2,2-dimethylpropanamide is COCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OC)c(OC)c1)C(=O)C(C)(C)C.
What is the InChIKey of N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2,2-dimethylpropanamide?
The InChIKey is XMTQURMTTWERBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O5/c1-29(2,3)28(34)32(15-16-35-4)20-27(33)31(19-21-11-12-25(36-5)26(17-21)37-6)14-13-22-18-30-24-10-8-7-9-23(22)24/h7-12,17-18,30H,13-16,19-20H2,1-6H3.
What are the key properties of N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2,2-dimethylpropanamide?
N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2,2-dimethylpropanamide has a molecular weight of 509.65 g/mol, XLogP of 4.28, 12 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)-2,2-dimethylpropanamide is sourced from PubChem (CID 3297564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).