N-butyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide

C28H31N3O4 — CID 132723208

IUPACN-butyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C28H31N3O4/c1-4-5-16-29-27(33)19(2)30(17-20-12-14-22(35-3)15-13-20)25(32)18-31-24-11-7-9-21-8-6-10-23(26(21)24)28(31)34/h6-15,19H,4-5,16-18H2,1-3H3,(H,29,33)
InChIKeyWIILVRCICUPANS-UHFFFAOYSA-N
MW473.57 g/mol
LogP4.14
Rot. Bonds10

About N-butyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide

N-butyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide (PubChem CID 132723208) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is N-butyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
PubChem CID132723208
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC NameN-butyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C28H31N3O4/c1-4-5-16-29-27(33)19(2)30(17-20-12-14-22(35-3)15-13-20)25(32)18-31-24-11-7-9-21-8-6-10-23(26(21)24)28(31)34/h6-15,19H,4-5,16-18H2,1-3H3,(H,29,33)
InChIKeyWIILVRCICUPANS-UHFFFAOYSA-N
XLogP4.14
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 132718951
2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide
CID 132675762
2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylpropanamide
CID 132672902
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 132728951
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 100554651
(2R)-2-[(3-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-butylpropanamide
CID 100568919
N-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
CID 132722678
N-[(4-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100719890
2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132720070
(2R)-N-[(2R)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 100604214
(2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
CID 100597621
(2S)-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide
CID 100666468

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide?
The IUPAC name of N-butyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide (CID 132723208) is N-butyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23.
What is the InChIKey of N-butyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide?
The InChIKey is WIILVRCICUPANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-4-5-16-29-27(33)19(2)30(17-20-12-14-22(35-3)15-13-20)25(32)18-31-24-11-7-9-21-8-6-10-23(26(21)24)28(31)34/h6-15,19H,4-5,16-18H2,1-3H3,(H,29,33).
What are the key properties of N-butyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide?
N-butyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide has a molecular weight of 473.57 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide is sourced from PubChem (CID 132723208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).