N-(3-nitrophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide

C27H22N4O3 — CID 18846904

IUPACN-(3-nitrophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide
SMILESO=C(CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccccc12)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H22N4O3/c32-26(28-19-8-5-9-20(17-19)31(33)34)14-6-11-22-21-10-2-4-13-24(21)30-27(22)25-16-15-18-7-1-3-12-23(18)29-25/h1-5,7-10,12-13,15-17,30H,6,11,14H2,(H,28,32)
InChIKeyJIYZOFKWCDAOLE-UHFFFAOYSA-N
MW450.50 g/mol
LogP6.25
Rot. Bonds7

About N-(3-nitrophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide

N-(3-nitrophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide (PubChem CID 18846904) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is N-(3-nitrophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide
PubChem CID18846904
Molecular FormulaC27H22N4O3
Molecular Weight450.50 g/mol
Exact Mass450.17
IUPAC NameN-(3-nitrophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide
SMILESO=C(CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccccc12)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H22N4O3/c32-26(28-19-8-5-9-20(17-19)31(33)34)14-6-11-22-21-10-2-4-13-24(21)30-27(22)25-16-15-18-7-1-3-12-23(18)29-25/h1-5,7-10,12-13,15-17,30H,6,11,14H2,(H,28,32)
InChIKeyJIYZOFKWCDAOLE-UHFFFAOYSA-N
XLogP6.25
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxyphenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide
CID 18846841
4-nitro-N'-[4-(2-quinolin-2-yl-1H-indol-3-yl)butanoyl]benzohydrazide
CID 18846924
N-(3-acetylphenyl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanamide
CID 18847024
N-(2,6-dichlorophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide
CID 18846946
N-(4-methoxy-2-nitrophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide
CID 18846915
N-(2-bromo-5-nitrophenyl)-4-(5-fluoro-2-quinolin-2-yl-1H-indol-3-yl)butanamide
CID 18847388
4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)-N-(3-nitrophenyl)butanamide
CID 18832791
N-(4-butylphenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide
CID 18846827
4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)-N-(2-nitrophenyl)butanamide
CID 18847240
N-(1,3-benzothiazol-2-yl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide
CID 18846883
N,N-dimethyl-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide
CID 18846865
N-(4-methoxy-2-nitrophenyl)-4-(5-methyl-2-quinolin-2-yl-1H-indol-3-yl)butanamide
CID 18847083

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide?
The IUPAC name of N-(3-nitrophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide (CID 18846904) is N-(3-nitrophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide.
What is the SMILES notation for N-(3-nitrophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide?
The canonical SMILES for N-(3-nitrophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide is O=C(CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccccc12)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-nitrophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide?
The InChIKey is JIYZOFKWCDAOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3/c32-26(28-19-8-5-9-20(17-19)31(33)34)14-6-11-22-21-10-2-4-13-24(21)30-27(22)25-16-15-18-7-1-3-12-23(18)29-25/h1-5,7-10,12-13,15-17,30H,6,11,14H2,(H,28,32).
What are the key properties of N-(3-nitrophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide?
N-(3-nitrophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide has a molecular weight of 450.50 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide is sourced from PubChem (CID 18846904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).