N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-methoxybenzamide

C33H40N4O3 — CID 42777837

IUPACN-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-methoxybenzamide
SMILESCCC(C)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(N(C)C)cc1)C(=O)c1ccccc1OC
InChIInChI=1S/C33H40N4O3/c1-6-24(2)37(33(39)29-12-8-10-14-31(29)40-5)23-32(38)36(22-25-15-17-27(18-16-25)35(3)4)20-19-26-21-34-30-13-9-7-11-28(26)30/h7-18,21,24,34H,6,19-20,22-23H2,1-5H3
InChIKeyIXCPGKMRUYFDHT-UHFFFAOYSA-N
MW540.71 g/mol
LogP5.75
Rot. Bonds12

About N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-methoxybenzamide

N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-methoxybenzamide (PubChem CID 42777837) has the molecular formula C33H40N4O3 and a molecular weight of 540.71 g/mol. Its IUPAC name is N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-methoxybenzamide
PubChem CID42777837
Molecular FormulaC33H40N4O3
Molecular Weight540.71 g/mol
Exact Mass540.31
IUPAC NameN-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-methoxybenzamide
SMILESCCC(C)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(N(C)C)cc1)C(=O)c1ccccc1OC
InChIInChI=1S/C33H40N4O3/c1-6-24(2)37(33(39)29-12-8-10-14-31(29)40-5)23-32(38)36(22-25-15-17-27(18-16-25)35(3)4)20-19-26-21-34-30-13-9-7-11-28(26)30/h7-18,21,24,34H,6,19-20,22-23H2,1-5H3
InChIKeyIXCPGKMRUYFDHT-UHFFFAOYSA-N
XLogP5.75
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dimethoxybenzamide
CID 42777830
N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide
CID 5041200
N-butan-2-yl-4-butyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide
CID 42777836
N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]pentanamide
CID 42777797
N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-phenyl-N-propan-2-ylacetamide
CID 4620268
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide
CID 5055164
N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2-methoxybenzamide
CID 42777762
N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-methoxy-N-(2-methylpropyl)benzamide
CID 42772006
N-cyclopropyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-2-methoxybenzamide
CID 4656430
N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propan-2-ylbutanamide
CID 42772340
N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzamide
CID 42777881
2-[benzyl(dimethylcarbamoyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 5038394

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-methoxybenzamide?
The IUPAC name of N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-methoxybenzamide (CID 42777837) is N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-methoxybenzamide.
What is the SMILES notation for N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-methoxybenzamide?
The canonical SMILES for N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-methoxybenzamide is CCC(C)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(N(C)C)cc1)C(=O)c1ccccc1OC.
What is the InChIKey of N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-methoxybenzamide?
The InChIKey is IXCPGKMRUYFDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O3/c1-6-24(2)37(33(39)29-12-8-10-14-31(29)40-5)23-32(38)36(22-25-15-17-27(18-16-25)35(3)4)20-19-26-21-34-30-13-9-7-11-28(26)30/h7-18,21,24,34H,6,19-20,22-23H2,1-5H3.
What are the key properties of N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-methoxybenzamide?
N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-methoxybenzamide has a molecular weight of 540.71 g/mol, XLogP of 5.75, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-methoxybenzamide is sourced from PubChem (CID 42777837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).