(2S)-2-(4-bromoanilino)-N-[(E)-1H-indol-3-ylmethylideneamino]butanamide

C19H19BrN4O — CID 135689021

IUPAC(2S)-2-(4-bromoanilino)-N-[(E)-1H-indol-3-ylmethylideneamino]butanamide
SMILESCC[C@H](Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C19H19BrN4O/c1-2-17(23-15-9-7-14(20)8-10-15)19(25)24-22-12-13-11-21-18-6-4-3-5-16(13)18/h3-12,17,21,23H,2H2,1H3,(H,24,25)/b22-12+/t17-/m0/s1
InChIKeyTWXZFUILQIXFST-QQZPLFJDSA-N
MW399.29 g/mol
LogP4.27
Rot. Bonds6

About (2S)-2-(4-bromoanilino)-N-[(E)-1H-indol-3-ylmethylideneamino]butanamide

(2S)-2-(4-bromoanilino)-N-[(E)-1H-indol-3-ylmethylideneamino]butanamide (PubChem CID 135689021) has the molecular formula C19H19BrN4O and a molecular weight of 399.29 g/mol. Its IUPAC name is (2S)-2-(4-bromoanilino)-N-[(E)-1H-indol-3-ylmethylideneamino]butanamide.

Molecular Properties

Compound Name(2S)-2-(4-bromoanilino)-N-[(E)-1H-indol-3-ylmethylideneamino]butanamide
PubChem CID135689021
Molecular FormulaC19H19BrN4O
Molecular Weight399.29 g/mol
Exact Mass398.07
IUPAC Name(2S)-2-(4-bromoanilino)-N-[(E)-1H-indol-3-ylmethylideneamino]butanamide
SMILESCC[C@H](Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C19H19BrN4O/c1-2-17(23-15-9-7-14(20)8-10-15)19(25)24-22-12-13-11-21-18-6-4-3-5-16(13)18/h3-12,17,21,23H,2H2,1H3,(H,24,25)/b22-12+/t17-/m0/s1
InChIKeyTWXZFUILQIXFST-QQZPLFJDSA-N
XLogP4.27
TPSA69.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1H-indol-3-ylmethylideneamino)-2-(4-methoxyanilino)butanamide
CID 4167340
(2R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-(4-methoxyanilino)butanamide
CID 136887190
2-(4-bromoanilino)-N-[(2-fluorophenyl)methylideneamino]butanamide
CID 3470743
(2R)-2-anilino-N-[(E)-(2-hydroxyphenyl)methylideneamino]butanamide
CID 135764360
2-(4-bromoanilino)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]butanamide
CID 135614393
2-(4-bromoanilino)-N-[(2-phenylmethoxyphenyl)methylideneamino]butanamide
CID 5168046
(2S)-2-(4-bromoanilino)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]butanamide
CID 136757862
2-anilino-N-[(5-bromo-2-methoxyphenyl)methylideneamino]butanamide
CID 3535801
2-(4-bromoanilino)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
CID 3810139
2-(4-bromoanilino)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
CID 135822355
N-(1H-indol-3-ylmethylideneamino)-N'-[(E)-1H-indol-3-ylmethylideneamino]oxamide
CID 135810504
(2S)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-(naphthalen-1-ylamino)propanamide
CID 136720604

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromoanilino)-N-[(E)-1H-indol-3-ylmethylideneamino]butanamide?
The IUPAC name of (2S)-2-(4-bromoanilino)-N-[(E)-1H-indol-3-ylmethylideneamino]butanamide (CID 135689021) is (2S)-2-(4-bromoanilino)-N-[(E)-1H-indol-3-ylmethylideneamino]butanamide.
What is the SMILES notation for (2S)-2-(4-bromoanilino)-N-[(E)-1H-indol-3-ylmethylideneamino]butanamide?
The canonical SMILES for (2S)-2-(4-bromoanilino)-N-[(E)-1H-indol-3-ylmethylideneamino]butanamide is CC[C@H](Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12.
What is the InChIKey of (2S)-2-(4-bromoanilino)-N-[(E)-1H-indol-3-ylmethylideneamino]butanamide?
The InChIKey is TWXZFUILQIXFST-QQZPLFJDSA-N. The full InChI is InChI=1S/C19H19BrN4O/c1-2-17(23-15-9-7-14(20)8-10-15)19(25)24-22-12-13-11-21-18-6-4-3-5-16(13)18/h3-12,17,21,23H,2H2,1H3,(H,24,25)/b22-12+/t17-/m0/s1.
What are the key properties of (2S)-2-(4-bromoanilino)-N-[(E)-1H-indol-3-ylmethylideneamino]butanamide?
(2S)-2-(4-bromoanilino)-N-[(E)-1H-indol-3-ylmethylideneamino]butanamide has a molecular weight of 399.29 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromoanilino)-N-[(E)-1H-indol-3-ylmethylideneamino]butanamide is sourced from PubChem (CID 135689021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).