(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide

C27H28ClN3O3 — CID 100554651

IUPAC(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C27H28ClN3O3/c1-3-4-14-29-26(33)18(2)30(16-19-8-5-11-21(28)15-19)24(32)17-31-23-13-7-10-20-9-6-12-22(25(20)23)27(31)34/h5-13,15,18H,3-4,14,16-17H2,1-2H3,(H,29,33)/t18-/m1/s1
InChIKeyOEYXFCYCKPZTBY-GOSISDBHSA-N
MW477.99 g/mol
LogP4.79
Rot. Bonds9

About (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide

(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide (PubChem CID 100554651) has the molecular formula C27H28ClN3O3 and a molecular weight of 477.99 g/mol. Its IUPAC name is (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
PubChem CID100554651
Molecular FormulaC27H28ClN3O3
Molecular Weight477.99 g/mol
Exact Mass477.18
IUPAC Name(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C27H28ClN3O3/c1-3-4-14-29-26(33)18(2)30(16-19-8-5-11-21(28)15-19)24(32)17-31-23-13-7-10-20-9-6-12-22(25(20)23)27(31)34/h5-13,15,18H,3-4,14,16-17H2,1-2H3,(H,29,33)/t18-/m1/s1
InChIKeyOEYXFCYCKPZTBY-GOSISDBHSA-N
XLogP4.79
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.99
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 132728951
2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133204995
(2R)-2-[(3-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-butylpropanamide
CID 100568919
2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-methylpropanamide
CID 132611195
N-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 132718951
N-butyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 132723208
2-[(2,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylpropanamide
CID 132679756
2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylpropanamide
CID 132672902
N-[(3-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133201446
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 133225821
(2R)-2-[(3-bromophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100667824
N-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
CID 132722678

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide (CID 100554651) is (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide is CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2cccc3cccc1c23.
What is the InChIKey of (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide?
The InChIKey is OEYXFCYCKPZTBY-GOSISDBHSA-N. The full InChI is InChI=1S/C27H28ClN3O3/c1-3-4-14-29-26(33)18(2)30(16-19-8-5-11-21(28)15-19)24(32)17-31-23-13-7-10-20-9-6-12-22(25(20)23)27(31)34/h5-13,15,18H,3-4,14,16-17H2,1-2H3,(H,29,33)/t18-/m1/s1.
What are the key properties of (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide?
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide has a molecular weight of 477.99 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide is sourced from PubChem (CID 100554651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).